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PUBCHEM-ZINC00122404

 MMsINC code: MMs02633947
Type: Neutral
Formula: C9H8O3
SMILES:   O1\C(\CCC1=O)=C/c1occc1
InChI:   InChI=1/C9H8O3/c10-9-4-3-8(12-9)6-7-2-1-5-11-7/h1-2,5-6H,3-4H2/b8-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -2.32244  SlogP: 1.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214492  Sterimol/B1: 2.3813  Sterimol/B2: 2.38181  Sterimol/B3: 3.73106
  Sterimol/B4: 4.25016  Sterimol/L: 11.585 
 
 Surface and Volume Properties
  Accessible surface: 355.399  Positive charged surface: 189.646  Negative charged surface: 165.753  Volume: 153
  Hydrophobic surface: 287.179  Hydrophilic surface: 68.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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: no related molecules available.