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IFLAB-ZINC05258707

 MMsINC code: MMs02087758
Type: Neutral
Formula: C15H20F2N2O3
SMILES:   Fc1cc(F)ccc1NC(=O)CC(NCCCCC)C(O)=O
InChI:   InChI=1/C15H20F2N2O3/c1-2-3-4-7-18-13(15(21)22)9-14(20)19-12-6-5-10(16)8-11(12)17/h5-6,8,13,18H,2-4,7,9H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.332 g/mol  logS: -3.38105  SlogP: 2.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634453  Sterimol/B1: 3.09242  Sterimol/B2: 3.36274  Sterimol/B3: 3.63099
  Sterimol/B4: 9.28351  Sterimol/L: 15.7329 
 
 Surface and Volume Properties
  Accessible surface: 584.193  Positive charged surface: 372.933  Negative charged surface: 211.26  Volume: 288.5
  Hydrophobic surface: 431.724  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.