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NCID-ZINC01687034

 MMsINC code: MMs02319778
Type: Neutral
Formula: C9H12O3
SMILES:   o1cccc1C(OCCCC)=O
InChI:   InChI=1/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.56238  SlogP: 2.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211578  Sterimol/B1: 2.37522  Sterimol/B2: 2.37587  Sterimol/B3: 3.22238
  Sterimol/B4: 4.3485  Sterimol/L: 14.5197 
 
 Surface and Volume Properties
  Accessible surface: 397.463  Positive charged surface: 247.227  Negative charged surface: 150.236  Volume: 169.25
  Hydrophobic surface: 318.605  Hydrophilic surface: 78.858
 
 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.