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PUBCHEM-ZINC05554023

 MMsINC code: MMs03305433
Type: Ionized
Formula: C7H11FNO3-
SMILES:   FC(CCCC)(C(=O)N)C(=O)[O-]
InChI:   InChI=1/C7H12FNO3/c1-2-3-4-7(8,5(9)10)6(11)12/h2-4H2,1H3,(H2,9,10)(H,11,12)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.167 g/mol  logS: -2.0085  SlogP: -0.46  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754799  Sterimol/B1: 2.86448  Sterimol/B2: 3.4319  Sterimol/B3: 3.60897
  Sterimol/B4: 4.02715  Sterimol/L: 12.0425 
 
 Surface and Volume Properties
  Accessible surface: 358.225  Positive charged surface: 209.781  Negative charged surface: 148.444  Volume: 156
  Hydrophobic surface: 148.654  Hydrophilic surface: 209.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03305432
PUBCHEM-ZINC05554023