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IFLAB-ZINC05258723

 MMsINC code: MMs02087771
Type: Neutral
Formula: C14H18F2N2O4
SMILES:   Fc1cc(F)ccc1NC(=O)CC(NCCCOC)C(O)=O
InChI:   InChI=1/C14H18F2N2O4/c1-22-6-2-5-17-12(14(20)21)8-13(19)18-11-4-3-9(15)7-10(11)16/h3-4,7,12,17H,2,5-6,8H2,1H3,(H,18,19)(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.304 g/mol  logS: -2.16604  SlogP: 1.3727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616008  Sterimol/B1: 2.44912  Sterimol/B2: 3.26512  Sterimol/B3: 3.6231
  Sterimol/B4: 9.50933  Sterimol/L: 15.7198 
 
 Surface and Volume Properties
  Accessible surface: 567.645  Positive charged surface: 381.195  Negative charged surface: 186.45  Volume: 280.5
  Hydrophobic surface: 429.297  Hydrophilic surface: 138.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.