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IFLAB-ZINC05258664

 MMsINC code: MMs02087723
Type: Neutral
Formula: C15H21FN2O3
SMILES:   Fc1cc(NC(=O)CC(NCCCCC)C(O)=O)ccc1
InChI:   InChI=1/C15H21FN2O3/c1-2-3-4-8-17-13(15(20)21)10-14(19)18-12-7-5-6-11(16)9-12/h5-7,9,13,17H,2-4,8,10H2,1H3,(H,18,19)(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.342 g/mol  logS: -3.08607  SlogP: 2.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632408  Sterimol/B1: 2.84275  Sterimol/B2: 3.37789  Sterimol/B3: 3.42249
  Sterimol/B4: 9.2852  Sterimol/L: 15.9164 
 
 Surface and Volume Properties
  Accessible surface: 573.935  Positive charged surface: 379.744  Negative charged surface: 194.191  Volume: 286.125
  Hydrophobic surface: 422.466  Hydrophilic surface: 151.469
 
 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.