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OAKWOOD-ZINC04294430

 MMsINC code: MMs02552051
Type: Ionized
Formula: C19H17O5-
SMILES:   o1c(ccc1C)C(c1ccc(OC)cc1C(=O)[O-])c1oc(cc1)C
InChI:   InChI=1/C19H18O5/c1-11-4-8-16(23-11)18(17-9-5-12(2)24-17)14-7-6-13(22-3)10-15(14)19(20)21/h4-10,18H,1-3H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.34 g/mol  logS: -5.24042  SlogP: 3.04174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409445  Sterimol/B1: 2.46983  Sterimol/B2: 3.26565  Sterimol/B3: 6.88602
  Sterimol/B4: 9.07298  Sterimol/L: 12.9221 
 
 Surface and Volume Properties
  Accessible surface: 584.938  Positive charged surface: 335.084  Negative charged surface: 249.854  Volume: 311.375
  Hydrophobic surface: 506.395  Hydrophilic surface: 78.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02552050
OAKWOOD-ZINC04294430