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IFLAB-ZINC05258716

 MMsINC code: MMs02087765
Type: Neutral
Formula: C14H18F2N2O3
SMILES:   Fc1cc(F)ccc1NC(=O)CC(NCC(C)C)C(O)=O
InChI:   InChI=1/C14H18F2N2O3/c1-8(2)7-17-12(14(20)21)6-13(19)18-11-4-3-9(15)5-10(11)16/h3-5,8,12,17H,6-7H2,1-2H3,(H,18,19)(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.305 g/mol  logS: -2.55238  SlogP: 1.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943943  Sterimol/B1: 2.31918  Sterimol/B2: 2.94265  Sterimol/B3: 4.10071
  Sterimol/B4: 8.38533  Sterimol/L: 14.1743 
 
 Surface and Volume Properties
  Accessible surface: 531.653  Positive charged surface: 326.342  Negative charged surface: 205.311  Volume: 270.25
  Hydrophobic surface: 377.027  Hydrophilic surface: 154.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.