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PUBCHEM-ZINC05114589

 MMsINC code: MMs03202809
Type: Tautomer
Formula: C14H22O2
SMILES:   O=C(CC(=O)CC(C)C)C1CC(=CCC1)C
InChI:   InChI=1/C14H22O2/c1-10(2)7-13(15)9-14(16)12-6-4-5-11(3)8-12/h5,10,12H,4,6-9H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -2.39533  SlogP: 3.3072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439473  Sterimol/B1: 2.252  Sterimol/B2: 2.67918  Sterimol/B3: 3.36392
  Sterimol/B4: 6.00842  Sterimol/L: 15.4156 
 
 Surface and Volume Properties
  Accessible surface: 484.312  Positive charged surface: 346.351  Negative charged surface: 137.962  Volume: 246.125
  Hydrophobic surface: 387.955  Hydrophilic surface: 96.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03202808
PUBCHEM-ZINC05114589