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APOLLO-ZINC04215905

 MMsINC code: MMs00056894
Type: Ionized
Formula: C10H9O3-
SMILES:   O1CCc2cc(ccc12)CC(=O)[O-]
InChI:   InChI=1/C10H10O3/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9/h1-2,5H,3-4,6H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -1.91045  SlogP: -0.08616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743647  Sterimol/B1: 2.60714  Sterimol/B2: 2.95657  Sterimol/B3: 3.25155
  Sterimol/B4: 5.19099  Sterimol/L: 11.4465 
 
 Surface and Volume Properties
  Accessible surface: 362.21  Positive charged surface: 210.292  Negative charged surface: 151.917  Volume: 165.5
  Hydrophobic surface: 260.625  Hydrophilic surface: 101.585
 
 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:


MMs00056893
APOLLO-ZINC04215905