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NANOSIN-ZINC01233107

 MMsINC code: MMs02193710
Type: Neutral
Formula: C13H11NO2
SMILES:   OC(=O)c1ccccc1-c1ccc(N)cc1
InChI:   InChI=1/C13H11NO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,14H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -3.50154  SlogP: 2.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715394  Sterimol/B1: 2.43382  Sterimol/B2: 2.68418  Sterimol/B3: 3.3379
  Sterimol/B4: 6.98894  Sterimol/L: 12.905 
 
 Surface and Volume Properties
  Accessible surface: 417.26  Positive charged surface: 251.797  Negative charged surface: 162.668  Volume: 205.875
  Hydrophobic surface: 279.043  Hydrophilic surface: 138.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02193711
NANOSIN-ZINC01233107