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CHEMBLOCK-ZINC03667396

 MMsINC code: MMs00539797
Type: Neutral
Formula: C13H16FNO3
SMILES:   Fc1cc(NC(=O)CCC(OC(C)C)=O)ccc1
InChI:   InChI=1/C13H16FNO3/c1-9(2)18-13(17)7-6-12(16)15-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.273 g/mol  logS: -2.70838  SlogP: 2.496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271365  Sterimol/B1: 2.78239  Sterimol/B2: 2.9248  Sterimol/B3: 3.69093
  Sterimol/B4: 4.86663  Sterimol/L: 17.0358 
 
 Surface and Volume Properties
  Accessible surface: 505.261  Positive charged surface: 311.972  Negative charged surface: 193.289  Volume: 240.625
  Hydrophobic surface: 387.346  Hydrophilic surface: 117.915
 
 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.