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CHEMDIV-ZINC00240779

 MMsINC code: MMs00845250
Type: Neutral
Formula: C13H11NO3
SMILES:   O(C(=O)c1ccncc1)c1ccc(OC)cc1
InChI:   InChI=1/C13H11NO3/c1-16-11-2-4-12(5-3-11)17-13(15)10-6-8-14-9-7-10/h2-9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -2.29118  SlogP: 2.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507263  Sterimol/B1: 2.53183  Sterimol/B2: 2.81232  Sterimol/B3: 3.14927
  Sterimol/B4: 4.71087  Sterimol/L: 15.424 
 
 Surface and Volume Properties
  Accessible surface: 453.718  Positive charged surface: 311.749  Negative charged surface: 141.969  Volume: 218.5
  Hydrophobic surface: 396.583  Hydrophilic surface: 57.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.