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ENAMINE-ZINC00153019

 MMsINC code: MMs01225762
Type: Neutral
Formula: C9H9O3-
SMILES:   Oc1ccccc1CCC(=O)[O-]
InChI:   InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.17131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -1.19617  SlogP: 0.07467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115479  Sterimol/B1: 2.79284  Sterimol/B2: 3.08474  Sterimol/B3: 3.45032
  Sterimol/B4: 4.93791  Sterimol/L: 10.8554 
 
 Surface and Volume Properties
  Accessible surface: 336.827  Positive charged surface: 178.046  Negative charged surface: 158.781  Volume: 152.75
  Hydrophobic surface: 230.261  Hydrophilic surface: 106.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01225763
ENAMINE-ZINC00153019