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CHEMBRIDGE-ZINC02703489

 MMsINC code: MMs00713619
Type: Neutral
Formula: C10H16O3
SMILES:   OC1C(C2CC1(CC2)C(O)=O)(C)C
InChI:   InChI=1/C10H16O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6-7,11H,3-5H2,1-2H3,(H,12,13)/t6-,7+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -0.91296  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332557  Sterimol/B1: 2.30306  Sterimol/B2: 3.85117  Sterimol/B3: 4.43466
  Sterimol/B4: 4.45888  Sterimol/L: 10.2156 
 
 Surface and Volume Properties
  Accessible surface: 356.59  Positive charged surface: 249.227  Negative charged surface: 107.363  Volume: 181.75
  Hydrophobic surface: 214.537  Hydrophilic surface: 142.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00713620
CHEMBRIDGE-ZINC02703489