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NCID-ZINC05812215

 MMsINC code: MMs02501389
Type: Neutral
Formula: C12H14F4N2O5
SMILES:   FC1CC(OC1CO)N1C=C(COCC(F)(F)F)C(=O)NC1=O
InChI:   InChI=1/C12H14F4N2O5/c13-7-1-9(23-8(7)3-19)18-2-6(10(20)17-11(18)21)4-22-5-12(14,15)16/h2,7-9,19H,1,3-5H2,(H,17,20,21)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.245 g/mol  logS: -2.03741  SlogP: 1.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613044  Sterimol/B1: 2.84363  Sterimol/B2: 3.19153  Sterimol/B3: 4.97568
  Sterimol/B4: 6.63297  Sterimol/L: 12.8992 
 
 Surface and Volume Properties
  Accessible surface: 509.484  Positive charged surface: 281.802  Negative charged surface: 227.682  Volume: 258.125
  Hydrophobic surface: 204.917  Hydrophilic surface: 304.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.