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NCID-ZINC04794943

 MMsINC code: MMs02406886
Type: Neutral
Formula: C15H22O3
SMILES:   o1cccc1C(OC1CC(CCC1CCC)C)=O
InChI:   InChI=1/C15H22O3/c1-3-5-12-8-7-11(2)10-14(12)18-15(16)13-6-4-9-17-13/h4,6,9,11-12,14H,3,5,7-8,10H2,1-2H3/t11-,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -4.73675  SlogP: 4.0413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188322  Sterimol/B1: 1.969  Sterimol/B2: 3.64259  Sterimol/B3: 4.20867
  Sterimol/B4: 8.43394  Sterimol/L: 13.3038 
 
 Surface and Volume Properties
  Accessible surface: 493.884  Positive charged surface: 327.698  Negative charged surface: 166.186  Volume: 260.25
  Hydrophobic surface: 426.702  Hydrophilic surface: 67.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.