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CHEMBRIDGE-ZINC02087375

 MMsINC code: MMs00702093
Type: Neutral
Formula: C22H23NO7
SMILES:   O(C)c1cc(ccc1OC)C1N(CCO)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO7/c1-28-15-7-4-13(5-8-15)20(25)18-19(23(10-11-24)22(27)21(18)26)14-6-9-16(29-2)17(12-14)30-3/h4-9,12,18-19,24H,10-11H2,1-3H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -3.70954  SlogP: 1.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210384  Sterimol/B1: 3.59838  Sterimol/B2: 4.65747  Sterimol/B3: 6.49343
  Sterimol/B4: 8.82256  Sterimol/L: 15.8036 
 
 Surface and Volume Properties
  Accessible surface: 690.347  Positive charged surface: 491.036  Negative charged surface: 199.31  Volume: 380
  Hydrophobic surface: 525.767  Hydrophilic surface: 164.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00702095
CHEMBRIDGE-ZINC02087375


MMs00702096
CHEMBRIDGE-ZINC02087375


MMs00702094
CHEMBRIDGE-ZINC02087375