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ASINEX-ZINC00376452

 MMsINC code: MMs00126242
Type: Neutral
Formula: C10H14O3
SMILES:   o1c(C)c(cc1CC(C)C)C(O)=O
InChI:   InChI=1/C10H14O3/c1-6(2)4-8-5-9(10(11)12)7(3)13-8/h5-6H,4H2,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -2.81192  SlogP: 2.48469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081388  Sterimol/B1: 2.41545  Sterimol/B2: 2.94913  Sterimol/B3: 3.46982
  Sterimol/B4: 6.17131  Sterimol/L: 11.993 
 
 Surface and Volume Properties
  Accessible surface: 400.169  Positive charged surface: 258.868  Negative charged surface: 141.301  Volume: 184.375
  Hydrophobic surface: 261.31  Hydrophilic surface: 138.859
 
 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


MMs00126243
ASINEX-ZINC00376452