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PUBCHEM-ZINC06583498

 MMsINC code: MMs03808777
Type: Neutral
Formula: C13H13FN2O4
SMILES:   FC1CC(OC1CO)N1c2c(cccc2)C(=O)NC1=O
InChI:   InChI=1/C13H13FN2O4/c14-8-5-11(20-10(8)6-17)16-9-4-2-1-3-7(9)12(18)15-13(16)19/h1-4,8,10-11,17H,5-6H2,(H,15,18,19)/t8-,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.255 g/mol  logS: -2.32704  SlogP: 1.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895918  Sterimol/B1: 3.29262  Sterimol/B2: 3.40838  Sterimol/B3: 3.9171
  Sterimol/B4: 5.90655  Sterimol/L: 13.3317 
 
 Surface and Volume Properties
  Accessible surface: 460.333  Positive charged surface: 273.725  Negative charged surface: 186.608  Volume: 237.5
  Hydrophobic surface: 259.196  Hydrophilic surface: 201.137
 
 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.