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CHEMBLOCK-ZINC04311210

 MMsINC code: MMs00547187
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(C)c1ccc(cc1)C1N(CCCO)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO6/c1-28-16-8-4-14(5-9-16)19-18(21(26)22(27)23(19)12-3-13-24)20(25)15-6-10-17(29-2)11-7-15/h4-11,18-19,24H,3,12-13H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -3.86093  SlogP: 2.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16433  Sterimol/B1: 2.5495  Sterimol/B2: 3.6146  Sterimol/B3: 4.5992
  Sterimol/B4: 10.0237  Sterimol/L: 16.3012 
 
 Surface and Volume Properties
  Accessible surface: 620.445  Positive charged surface: 446.283  Negative charged surface: 174.163  Volume: 371.625
  Hydrophobic surface: 450.322  Hydrophilic surface: 170.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00547186
CHEMBLOCK-ZINC04311210