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ASINEX-ZINC01841595

 MMsINC code: MMs00259106
Type: Ionized
Formula: C15H12NO2-
SMILES:   O=C([O-])CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C15H13NO2/c17-15(18)9-10-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.266 g/mol  logS: -3.55368  SlogP: 2.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668381  Sterimol/B1: 2.87332  Sterimol/B2: 2.93774  Sterimol/B3: 3.1516
  Sterimol/B4: 9.03963  Sterimol/L: 11.821 
 
 Surface and Volume Properties
  Accessible surface: 447.291  Positive charged surface: 215.539  Negative charged surface: 221.176  Volume: 232.375
  Hydrophobic surface: 351.549  Hydrophilic surface: 95.742
 
 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:


MMs00259105
ASINEX-ZINC01841595