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PUBCHEM-ZINC05158683

 MMsINC code: MMs03214813
Type: Neutral
Formula: C14H22O2
SMILES:   OC(=O)C1(CC(=CCC1)CCC=C(C)C)C
InChI:   InChI=1/C14H22O2/c1-11(2)6-4-7-12-8-5-9-14(3,10-12)13(15)16/h6,8H,4-5,7,9-10H2,1-3H3,(H,15,16)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -2.66261  SlogP: 3.934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108755  Sterimol/B1: 2.53436  Sterimol/B2: 3.15856  Sterimol/B3: 4.4544
  Sterimol/B4: 5.23406  Sterimol/L: 14.6066 
 
 Surface and Volume Properties
  Accessible surface: 473.654  Positive charged surface: 323.656  Negative charged surface: 149.998  Volume: 243.75
  Hydrophobic surface: 352.303  Hydrophilic surface: 121.351
 
 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


MMs03214814
PUBCHEM-ZINC05158683