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APOLLO-ZINC02522307

 MMsINC code: MMs00052603
Type: Neutral
Formula: C13H11NO2
SMILES:   OC(=O)c1cc(ccc1)-c1ccccc1N
InChI:   InChI=1/C13H11NO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)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)=62.9012 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: 0.0651724  Sterimol/B1: 2.36821  Sterimol/B2: 2.43927  Sterimol/B3: 3.45115
  Sterimol/B4: 6.0285  Sterimol/L: 13.2674 
 
 Surface and Volume Properties
  Accessible surface: 416.575  Positive charged surface: 232.937  Negative charged surface: 179.738  Volume: 205.75
  Hydrophobic surface: 276.84  Hydrophilic surface: 139.735
 
 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


MMs00052604
APOLLO-ZINC02522307