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APOLLO-ZINC02559282

 MMsINC code: MMs00053687
Type: Neutral
Formula: C9H12O3
SMILES:   o1c(C)c(cc1C)C(OCC)=O
InChI:   InChI=1/C9H12O3/c1-4-11-9(10)8-5-6(2)12-7(8)3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.31925  SlogP: 2.07314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322263  Sterimol/B1: 2.51091  Sterimol/B2: 2.51162  Sterimol/B3: 3.22392
  Sterimol/B4: 5.75147  Sterimol/L: 12.507 
 
 Surface and Volume Properties
  Accessible surface: 394.409  Positive charged surface: 250.616  Negative charged surface: 143.793  Volume: 171
  Hydrophobic surface: 327.715  Hydrophilic surface: 66.694
 
 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.