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AURORAFEINCHEMIE-ZINC02235448

 MMsINC code: MMs00452148
Type: Neutral
Formula: C15H21FN2O3
SMILES:   Fc1ccc(cc1)CCNC(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C15H21FN2O3/c1-10(2)13(14(19)21-3)18-15(20)17-9-8-11-4-6-12(16)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.342 g/mol  logS: -2.8676  SlogP: 1.86497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0395909  Sterimol/B1: 2.84954  Sterimol/B2: 2.97244  Sterimol/B3: 3.8477
  Sterimol/B4: 6.04498  Sterimol/L: 18.2946 
 
 Surface and Volume Properties
  Accessible surface: 556.858  Positive charged surface: 376.111  Negative charged surface: 180.746  Volume: 285.625
  Hydrophobic surface: 438.894  Hydrophilic surface: 117.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.