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ASINEX-ZINC04951894

 MMsINC code: MMs00411673
Type: Ionized
Formula: C18H15N2O3-
SMILES:   O=C(Nc1c2ncccc2ccc1)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C18H16N2O3/c21-17(14-11-6-7-12(9-11)15(14)18(22)23)20-13-5-1-3-10-4-2-8-19-16(10)13/h1-8,11-12,14-15H,9H2,(H,20,21)(H,22,23)/p-1/t11-,12+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.329 g/mol  logS: -2.77644  SlogP: 1.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503521  Sterimol/B1: 2.54432  Sterimol/B2: 3.26971  Sterimol/B3: 3.80524
  Sterimol/B4: 7.47254  Sterimol/L: 14.3293 
 
 Surface and Volume Properties
  Accessible surface: 507.693  Positive charged surface: 315.842  Negative charged surface: 187.381  Volume: 285.625
  Hydrophobic surface: 380.82  Hydrophilic surface: 126.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00411672
ASINEX-ZINC04951894