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ACROSORGANICS-ZINC00154642

 MMsINC code: MMs00004957
Type: Neutral
Formula: C13H11NO2
SMILES:   OC(=O)c1ccccc1Nc1ccccc1
InChI:   InChI=1/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -2.9746  SlogP: 3.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182841  Sterimol/B1: 3.0735  Sterimol/B2: 4.27489  Sterimol/B3: 4.55115
  Sterimol/B4: 5.10246  Sterimol/L: 12.214 
 
 Surface and Volume Properties
  Accessible surface: 415.634  Positive charged surface: 240.069  Negative charged surface: 175.565  Volume: 207.75
  Hydrophobic surface: 320.186  Hydrophilic surface: 95.448
 
 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


MMs00004958
ACROSORGANICS-ZINC00154642