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NCID-ZINC01577332

 MMsINC code: MMs02235596
Type: Neutral
Formula: C14H16O
SMILES:   OCCCCc1cc2c(cc1)cccc2
InChI:   InChI=1/C14H16O/c15-10-4-3-5-12-8-9-13-6-1-2-7-14(13)11-12/h1-2,6-9,11,15H,3-5,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.281 g/mol  logS: -3.81224  SlogP: 3.15477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564047  Sterimol/B1: 2.45486  Sterimol/B2: 3.87901  Sterimol/B3: 3.90602
  Sterimol/B4: 4.56383  Sterimol/L: 15.2259 
 
 Surface and Volume Properties
  Accessible surface: 451.766  Positive charged surface: 285.99  Negative charged surface: 154.704  Volume: 216.5
  Hydrophobic surface: 397.818  Hydrophilic surface: 53.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.