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IFLAB-ZINC05258698

 MMsINC code: MMs02087751
Type: Neutral
Formula: C14H19FN2O3
SMILES:   Fc1cc(NC(=O)CC(NCCCC)C(O)=O)ccc1
InChI:   InChI=1/C14H19FN2O3/c1-2-3-7-16-12(14(19)20)9-13(18)17-11-6-4-5-10(15)8-11/h4-6,8,12,16H,2-3,7,9H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.315 g/mol  logS: -2.57085  SlogP: 1.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777948  Sterimol/B1: 2.18271  Sterimol/B2: 3.04117  Sterimol/B3: 4.41412
  Sterimol/B4: 9.23487  Sterimol/L: 14.6623 
 
 Surface and Volume Properties
  Accessible surface: 544.746  Positive charged surface: 348.626  Negative charged surface: 196.12  Volume: 268
  Hydrophobic surface: 391.422  Hydrophilic surface: 153.324
 
 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.