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NCID-ZINC05566929

 MMsINC code: MMs02475771
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)C=1C2C(C3C(C=1)CCCC3)CCCC2
InChI:   InChI=1/C15H22O2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h9-13H,1-8H2,(H,16,17)/t10-,11+,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -5.27604  SlogP: 3.6238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103558  Sterimol/B1: 2.54165  Sterimol/B2: 3.48014  Sterimol/B3: 5.15799
  Sterimol/B4: 5.36981  Sterimol/L: 11.6748 
 
 Surface and Volume Properties
  Accessible surface: 431.948  Positive charged surface: 333.095  Negative charged surface: 98.8533  Volume: 240.125
  Hydrophobic surface: 337.38  Hydrophilic surface: 94.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02475772
NCID-ZINC05566929