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PUBCHEM-ZINC06522961

 MMsINC code: MMs03781186
Type: Neutral
Formula: C14H15FN2O4
SMILES:   FC1CC(OC1CO)N1c2c(cc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C14H15FN2O4/c1-7-2-3-10-8(4-7)13(19)16-14(20)17(10)12-5-9(15)11(6-18)21-12/h2-4,9,11-12,18H,5-6H2,1H3,(H,16,19,20)/t9-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.282 g/mol  logS: -2.80096  SlogP: 1.53012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713761  Sterimol/B1: 3.087  Sterimol/B2: 3.4687  Sterimol/B3: 3.90732
  Sterimol/B4: 6.14376  Sterimol/L: 14.4545 
 
 Surface and Volume Properties
  Accessible surface: 490.327  Positive charged surface: 300.693  Negative charged surface: 189.633  Volume: 254.5
  Hydrophobic surface: 289.595  Hydrophilic surface: 200.732
 
 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.