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PUBCHEM-ZINC05114586

 MMsINC code: MMs03202803
Type: Neutral
Formula: C14H22O2
SMILES:   O=C(\C=C(/O)\C1CC(=CCC1)C)CC(C)C
InChI:   InChI=1/C14H22O2/c1-10(2)7-13(15)9-14(16)12-6-4-5-11(3)8-12/h5,9-10,12,16H,4,6-8H2,1-3H3/b14-9-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -2.36196  SlogP: 3.7899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590901  Sterimol/B1: 2.12305  Sterimol/B2: 2.57681  Sterimol/B3: 4.08929
  Sterimol/B4: 5.83948  Sterimol/L: 15.4183 
 
 Surface and Volume Properties
  Accessible surface: 486.914  Positive charged surface: 349.164  Negative charged surface: 137.75  Volume: 242.25
  Hydrophobic surface: 386.203  Hydrophilic surface: 100.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03202804
PUBCHEM-ZINC05114586


MMs03202806
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MMs03202805
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MMs03202807
PUBCHEM-ZINC05114586