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CHEMDIV-ZINC03633934

 MMsINC code: MMs00912345
Type: Ionized
Formula: C16H14NO2-
SMILES:   O=C([O-])c1cc2c3c(n(c2cc1)CCC)cccc3
InChI:   InChI=1/C16H15NO2/c1-2-9-17-14-6-4-3-5-12(14)13-10-11(16(18)19)7-8-15(13)17/h3-8,10H,2,9H2,1H3,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.293 g/mol  logS: -4.1743  SlogP: 2.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422399  Sterimol/B1: 2.40194  Sterimol/B2: 2.42255  Sterimol/B3: 3.12067
  Sterimol/B4: 8.73077  Sterimol/L: 13.3703 
 
 Surface and Volume Properties
  Accessible surface: 475.206  Positive charged surface: 244.008  Negative charged surface: 219.769  Volume: 249.625
  Hydrophobic surface: 364.466  Hydrophilic surface: 110.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00912344
CHEMDIV-ZINC03633934