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OAKWOOD-ZINC02574114

 MMsINC code: MMs02546528
Type: Neutral
Formula: C15H15NO2
SMILES:   O1CCOC1c1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C15H15NO2/c16-14-6-2-4-12(10-14)11-3-1-5-13(9-11)15-17-7-8-18-15/h1-6,9-10,15H,7-8,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.82055  SlogP: 3.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183962  Sterimol/B1: 2.56039  Sterimol/B2: 2.8421  Sterimol/B3: 3.14347
  Sterimol/B4: 7.35007  Sterimol/L: 15.2346 
 
 Surface and Volume Properties
  Accessible surface: 475.59  Positive charged surface: 302.92  Negative charged surface: 161.598  Volume: 239.125
  Hydrophobic surface: 394.679  Hydrophilic surface: 80.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.