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APOLLO-ZINC00282311

 MMsINC code: MMs00048638
Type: Neutral
Formula: C13H13NO2
SMILES:   O(c1ccc(N)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C13H13NO2/c1-15-11-6-8-13(9-7-11)16-12-4-2-10(14)3-5-12/h2-9H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -2.93885  SlogP: 3.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716055  Sterimol/B1: 3.10017  Sterimol/B2: 3.61474  Sterimol/B3: 3.65365
  Sterimol/B4: 4.78908  Sterimol/L: 14.9264 
 
 Surface and Volume Properties
  Accessible surface: 438.569  Positive charged surface: 296.599  Negative charged surface: 141.971  Volume: 213.75
  Hydrophobic surface: 365.932  Hydrophilic surface: 72.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.