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PUBCHEM-ZINC00388607

 MMsINC code: MMs02671141
Type: Neutral
Formula: C8H10O3
SMILES:   o1c(C)c(cc1C)C(OC)=O
InChI:   InChI=1/C8H10O3/c1-5-4-7(6(2)11-5)8(9)10-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.99204  SlogP: 1.68304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347073  Sterimol/B1: 2.45512  Sterimol/B2: 2.51208  Sterimol/B3: 2.51308
  Sterimol/B4: 6.00892  Sterimol/L: 11.225 
 
 Surface and Volume Properties
  Accessible surface: 358.051  Positive charged surface: 237.046  Negative charged surface: 121.005  Volume: 153.5
  Hydrophobic surface: 312.071  Hydrophilic surface: 45.98
 
 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.