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PUBCHEM-ZINC04529478

 MMsINC code: MMs03129080
Type: Neutral
Formula: C12H20O3
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)/t7-,8-,10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.9434  SlogP: 1.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391481  Sterimol/B1: 2.41153  Sterimol/B2: 3.01288  Sterimol/B3: 5.29594
  Sterimol/B4: 5.3617  Sterimol/L: 11.148 
 
 Surface and Volume Properties
  Accessible surface: 394.11  Positive charged surface: 274.17  Negative charged surface: 119.94  Volume: 211.75
  Hydrophobic surface: 229.568  Hydrophilic surface: 164.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03129081
PUBCHEM-ZINC04529478