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PUBCHEM-ZINC06617290

 MMsINC code: MMs03822595
Type: Neutral
Formula: C12H20O3
SMILES:   OC1(CC2CCC1(C)C2(C)C)CC(O)=O
InChI:   InChI=1/C12H20O3/c1-10(2)8-4-5-11(10,3)12(15,6-8)7-9(13)14/h8,15H,4-7H2,1-3H3,(H,13,14)/t8-,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.06884  SlogP: 2.0384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.385917  Sterimol/B1: 2.24091  Sterimol/B2: 2.63293  Sterimol/B3: 5.53349
  Sterimol/B4: 5.89213  Sterimol/L: 11.0112 
 
 Surface and Volume Properties
  Accessible surface: 389.558  Positive charged surface: 263.633  Negative charged surface: 125.924  Volume: 212.25
  Hydrophobic surface: 233.075  Hydrophilic surface: 156.483
 
 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


MMs03822596
PUBCHEM-ZINC06617290