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IFLAB-ZINC03656851

MMsINC code: MMs02005392

Type: Neutral
Formula: C13H15NO
SMILES:   OCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C13H15NO/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1,3,5,7,15H,2,4,6,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.269 g/mol  logS: -2.16056  SlogP: 2.73624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628753  Sterimol/B1: 2.67687  Sterimol/B2: 2.84998  Sterimol/B3: 2.99602
  Sterimol/B4: 7.38906  Sterimol/L: 11.8894 
 
 Surface and Volume Properties
  Accessible surface: 411.423  Positive charged surface: 285.127  Negative charged surface: 120.452  Volume: 208.375
  Hydrophobic surface: 347.631  Hydrophilic surface: 63.792
 
 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.