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IFLAB-ZINC05258719

 MMsINC code: MMs02087768
Type: Neutral
Formula: C13H16F2N2O3
SMILES:   Fc1cc(F)ccc1NC(=O)CC(NCCC)C(O)=O
InChI:   InChI=1/C13H16F2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.278 g/mol  logS: -2.35061  SlogP: 1.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772684  Sterimol/B1: 2.32002  Sterimol/B2: 3.3186  Sterimol/B3: 3.46658
  Sterimol/B4: 8.37248  Sterimol/L: 14.0655 
 
 Surface and Volume Properties
  Accessible surface: 521.66  Positive charged surface: 318.304  Negative charged surface: 203.356  Volume: 252.5
  Hydrophobic surface: 369.191  Hydrophilic surface: 152.469
 
 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.