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AURORAFEINCHEMIE-ZINC00068731

 MMsINC code: MMs00445709
Type: Neutral
Formula: C17H15NO2
SMILES:   OC=1c2c(N(C(=O)C=1CC)c1ccccc1)cccc2
InChI:   InChI=1/C17H15NO2/c1-2-13-16(19)14-10-6-7-11-15(14)18(17(13)20)12-8-4-3-5-9-12/h3-11,19H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -4.13931  SlogP: 4.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119671  Sterimol/B1: 2.29791  Sterimol/B2: 2.90123  Sterimol/B3: 4.41649
  Sterimol/B4: 8.92835  Sterimol/L: 12.4097 
 
 Surface and Volume Properties
  Accessible surface: 483.65  Positive charged surface: 282.496  Negative charged surface: 201.154  Volume: 262
  Hydrophobic surface: 407.015  Hydrophilic surface: 76.635
 
 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.