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ACROSORGANICS-ZINC00164474

 MMsINC code: MMs00006163
Type: Neutral
Formula: C7H8O3
SMILES:   o1cccc1C(OCC)=O
InChI:   InChI=1/C7H8O3/c1-2-9-7(8)6-4-3-5-10-6/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -1.84539  SlogP: 1.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215737  Sterimol/B1: 2.37525  Sterimol/B2: 2.3761  Sterimol/B3: 3.01096
  Sterimol/B4: 4.29772  Sterimol/L: 12.0308 
 
 Surface and Volume Properties
  Accessible surface: 334.764  Positive charged surface: 193.545  Negative charged surface: 141.219  Volume: 137
  Hydrophobic surface: 255.423  Hydrophilic surface: 79.341
 
 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.