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IFLAB-ZINC05258684

 MMsINC code: MMs02087737
Type: Neutral
Formula: C16H23FN2O3
SMILES:   Fc1cc(NC(=O)CC(NCCCCCC)C(O)=O)ccc1
InChI:   InChI=1/C16H23FN2O3/c1-2-3-4-5-9-18-14(16(21)22)11-15(20)19-13-8-6-7-12(17)10-13/h6-8,10,14,18H,2-5,9,11H2,1H3,(H,19,20)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.369 g/mol  logS: -3.60129  SlogP: 2.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551755  Sterimol/B1: 2.96384  Sterimol/B2: 3.61489  Sterimol/B3: 3.97006
  Sterimol/B4: 9.37018  Sterimol/L: 16.8204 
 
 Surface and Volume Properties
  Accessible surface: 605.382  Positive charged surface: 408.366  Negative charged surface: 197.016  Volume: 302
  Hydrophobic surface: 450.558  Hydrophilic surface: 154.824
 
 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.