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PUBCHEM-ZINC03757807

 MMsINC code: MMs03072362
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2C)C1CCCC1
InChI:   InChI=1/C16H17NO2/c1-10-5-4-8-12-13(16(18)19)9-14(17-15(10)12)11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.74862  SlogP: 3.89902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649918  Sterimol/B1: 1.969  Sterimol/B2: 3.32105  Sterimol/B3: 3.49035
  Sterimol/B4: 9.18055  Sterimol/L: 13.2718 
 
 Surface and Volume Properties
  Accessible surface: 483.118  Positive charged surface: 320.809  Negative charged surface: 157.472  Volume: 254
  Hydrophobic surface: 384.977  Hydrophilic surface: 98.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03072363
PUBCHEM-ZINC03757807