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ENAMINE-ZINC07005417

MMsINC code: MMs01719141

Type: Neutral
Formula: C19H21FN2O4
SMILES:   Fc1cc(OC(C(=O)Nc2ccccc2C(CC)C)C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C19H21FN2O4/c1-4-12(2)15-7-5-6-8-16(15)21-19(23)13(3)26-18-11-14(20)9-10-17(18)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.385 g/mol  logS: -6.55024  SlogP: 4.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569853  Sterimol/B1: 1.969  Sterimol/B2: 2.73652  Sterimol/B3: 4.41244
  Sterimol/B4: 8.81434  Sterimol/L: 15.4753 
 
 Surface and Volume Properties
  Accessible surface: 606.599  Positive charged surface: 320.777  Negative charged surface: 285.822  Volume: 332.625
  Hydrophobic surface: 450.262  Hydrophilic surface: 156.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.