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PUBCHEM-ZINC04529478

 MMsINC code: MMs03129081
Type: Ionized
Formula: C12H19O3-
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)[O-])C
InChI:   InChI=1/C12H20O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h7-8,10,15H,4-6H2,1-3H3,(H,13,14)/p-1/t7-,8-,10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.281 g/mol  logS: -2.20385  SlogP: 0.5596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.47458  Sterimol/B1: 2.76039  Sterimol/B2: 3.04  Sterimol/B3: 5.27224
  Sterimol/B4: 5.44624  Sterimol/L: 11.0133 
 
 Surface and Volume Properties
  Accessible surface: 391.649  Positive charged surface: 258.028  Negative charged surface: 133.621  Volume: 214.125
  Hydrophobic surface: 233.508  Hydrophilic surface: 158.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03129080
PUBCHEM-ZINC04529478