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PUBCHEM-ZINC06882677

 MMsINC code: MMs03886614
Type: Ionized
Formula: C10H15FNO4-
SMILES:   FC1CC(N(C1)C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/p-1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.231 g/mol  logS: -1.64616  SlogP: 0.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137907  Sterimol/B1: 2.11301  Sterimol/B2: 3.95408  Sterimol/B3: 4.62879
  Sterimol/B4: 4.8885  Sterimol/L: 11.6076 
 
 Surface and Volume Properties
  Accessible surface: 431.009  Positive charged surface: 268.359  Negative charged surface: 162.649  Volume: 208.375
  Hydrophobic surface: 252.993  Hydrophilic surface: 178.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03886613
PUBCHEM-ZINC06882677