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PUBCHEM-ZINC04829826

 MMsINC code: MMs03176651
Type: Neutral
Formula: C14H20O2
SMILES:   OC1CCC2C3C(=CC(=O)CC3)CCC12C
InChI:   InChI=1/C14H20O2/c1-14-7-6-9-8-10(15)2-3-11(9)12(14)4-5-13(14)16/h8,11-13,16H,2-7H2,1H3/t11-,12+,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -1.99001  SlogP: 2.4629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17102  Sterimol/B1: 1.969  Sterimol/B2: 3.85062  Sterimol/B3: 4.69768
  Sterimol/B4: 4.86572  Sterimol/L: 12.3982 
 
 Surface and Volume Properties
  Accessible surface: 411.398  Positive charged surface: 293.493  Negative charged surface: 117.905  Volume: 225.875
  Hydrophobic surface: 308.716  Hydrophilic surface: 102.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.