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PUBCHEM-ZINC06425432

 MMsINC code: MMs03724951
Type: Neutral
Formula: C11H15FN2O4
SMILES:   FC1CC(OC1CO)N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H15FN2O4/c1-2-6-4-14(11(17)13-10(6)16)9-3-7(12)8(5-15)18-9/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.249 g/mol  logS: -1.33436  SlogP: 0.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121928  Sterimol/B1: 2.55458  Sterimol/B2: 3.64467  Sterimol/B3: 4.44421
  Sterimol/B4: 4.75191  Sterimol/L: 13.5861 
 
 Surface and Volume Properties
  Accessible surface: 452.216  Positive charged surface: 295.319  Negative charged surface: 156.896  Volume: 224.625
  Hydrophobic surface: 231.451  Hydrophilic surface: 220.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.