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CHEMDIV-ZINC06751640

 MMsINC code: MMs01014690
Type: Ionized
Formula: C15H13N2O3-
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)C(CC)C(=O)[O-]
InChI:   InChI=1/C15H14N2O3/c1-2-10(15(19)20)17-12-7-4-3-6-11(12)16-9-5-8-13(16)14(17)18/h3-10H,2H2,1H3,(H,19,20)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.28 g/mol  logS: -2.70266  SlogP: 0.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182174  Sterimol/B1: 2.30432  Sterimol/B2: 5.49262  Sterimol/B3: 5.54513
  Sterimol/B4: 6.51912  Sterimol/L: 11.3674 
 
 Surface and Volume Properties
  Accessible surface: 461.55  Positive charged surface: 218.212  Negative charged surface: 243.337  Volume: 251.25
  Hydrophobic surface: 315.258  Hydrophilic surface: 146.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01014689
CHEMDIV-ZINC06751640