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ASINEX-ZINC05045091

 MMsINC code: MMs00440036
Type: Neutral
Formula: C22H23NO7
SMILES:   O(C)c1cc(ccc1O)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO7/c1-28-11-10-23-19(14-6-9-16(24)17(12-14)30-3)18(21(26)22(23)27)20(25)13-4-7-15(29-2)8-5-13/h4-9,12,18-19,24H,10-11H2,1-3H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -3.64239  SlogP: 2.1028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219815  Sterimol/B1: 2.41106  Sterimol/B2: 3.31796  Sterimol/B3: 6.61141
  Sterimol/B4: 10.2189  Sterimol/L: 16.2008 
 
 Surface and Volume Properties
  Accessible surface: 681.404  Positive charged surface: 485.14  Negative charged surface: 196.264  Volume: 382.5
  Hydrophobic surface: 521.908  Hydrophilic surface: 159.496
 
 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: no related molecules available.