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NCID-ZINC05339085

 MMsINC code: MMs02452256
Type: Neutral
Formula: C15H18O2
SMILES:   OC(=O)c1c2CCCCc2c2CCCCc2c1
InChI:   InChI=1/C15H18O2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h9H,1-8H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.307 g/mol  logS: -5.10676  SlogP: 3.14228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671289  Sterimol/B1: 2.96749  Sterimol/B2: 2.98969  Sterimol/B3: 4.07416
  Sterimol/B4: 6.78168  Sterimol/L: 11.9047 
 
 Surface and Volume Properties
  Accessible surface: 428.659  Positive charged surface: 313.372  Negative charged surface: 115.287  Volume: 231.875
  Hydrophobic surface: 345.054  Hydrophilic surface: 83.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02452257
NCID-ZINC05339085