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ENAMINE-ZINC03392938

 MMsINC code: MMs01414880
Type: Neutral
Formula: C12H12FNO3
SMILES:   Fc1ccccc1NC(=O)COC(=O)C1CC1
InChI:   InChI=1/C12H12FNO3/c13-9-3-1-2-4-10(9)14-11(15)7-17-12(16)8-5-6-8/h1-4,8H,5-7H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.23 g/mol  logS: -2.59898  SlogP: 1.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261962  Sterimol/B1: 2.54279  Sterimol/B2: 2.66104  Sterimol/B3: 3.39635
  Sterimol/B4: 5.53697  Sterimol/L: 15.729 
 
 Surface and Volume Properties
  Accessible surface: 465.429  Positive charged surface: 268.246  Negative charged surface: 197.183  Volume: 217.75
  Hydrophobic surface: 339.94  Hydrophilic surface: 125.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.