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PUBCHEM-ZINC01997121

 MMsINC code: MMs02839861
Type: Neutral
Formula: C10H14O3
SMILES:   o1cccc1C(OCCCCC)=O
InChI:   InChI=1/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -3.0776  SlogP: 2.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195484  Sterimol/B1: 2.37521  Sterimol/B2: 2.37596  Sterimol/B3: 3.70663
  Sterimol/B4: 3.82342  Sterimol/L: 15.7075 
 
 Surface and Volume Properties
  Accessible surface: 428.176  Positive charged surface: 273.751  Negative charged surface: 154.425  Volume: 186.625
  Hydrophobic surface: 348.746  Hydrophilic surface: 79.43
 
 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.