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ACROSORGANICS-ZINC00159788

 MMsINC code: MMs00005896
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/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)=38.8888 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: 0.0690778  Sterimol/B1: 2.65687  Sterimol/B2: 3.0814  Sterimol/B3: 4.75711
  Sterimol/B4: 4.7583  Sterimol/L: 10.7112 
 
 Surface and Volume Properties
  Accessible surface: 365.838  Positive charged surface: 212.656  Negative charged surface: 153.182  Volume: 169.25
  Hydrophobic surface: 287.297  Hydrophilic surface: 78.541
 
 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


MMs00005897
ACROSORGANICS-ZINC00159788