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PUBCHEM-ZINC02556283

 MMsINC code: MMs02900450
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)c1cc(C)c(C)c(c1)C
InChI:   InChI=1/C10H12O2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.77604  SlogP: 2.31006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038854  Sterimol/B1: 2.32253  Sterimol/B2: 2.51223  Sterimol/B3: 2.51232
  Sterimol/B4: 7.1083  Sterimol/L: 10.7541 
 
 Surface and Volume Properties
  Accessible surface: 363.249  Positive charged surface: 216.711  Negative charged surface: 146.538  Volume: 170.125
  Hydrophobic surface: 267.078  Hydrophilic surface: 96.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02900451
PUBCHEM-ZINC02556283