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ENAMINE-ZINC03888840

 MMsINC code: MMs01529877
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)\C=C\c1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C17H15NO2/c1-2-18-15-6-4-3-5-13(15)14-11-12(7-9-16(14)18)8-10-17(19)20/h3-11H,2H2,1H3,(H,19,20)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -4.2179  SlogP: 4.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200928  Sterimol/B1: 2.05689  Sterimol/B2: 2.45282  Sterimol/B3: 3.42297
  Sterimol/B4: 8.28912  Sterimol/L: 15.8786 
 
 Surface and Volume Properties
  Accessible surface: 495.74  Positive charged surface: 263.828  Negative charged surface: 222.04  Volume: 263.625
  Hydrophobic surface: 371.052  Hydrophilic surface: 124.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01529878
ENAMINE-ZINC03888840