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PUBCHEM-ZINC06096412

 MMsINC code: MMs03542513
Type: Neutral
Formula: C9H12O3
SMILES:   O(Cc1ccccc1)COCO
InChI:   InChI=1/C9H12O3/c10-7-12-8-11-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -0.85218  SlogP: 1.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629801  Sterimol/B1: 2.24598  Sterimol/B2: 3.39147  Sterimol/B3: 3.47242
  Sterimol/B4: 4.3658  Sterimol/L: 12.5416 
 
 Surface and Volume Properties
  Accessible surface: 385.485  Positive charged surface: 257.851  Negative charged surface: 127.633  Volume: 168.75
  Hydrophobic surface: 281.583  Hydrophilic surface: 103.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.