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IFLAB-ZINC04280272

 MMsINC code: MMs02036127
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(CC(O)CN(CC)CC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C15H24N2O3/c1-4-17(5-2)10-14(19)11-20-15-8-6-13(7-9-15)16-12(3)18/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,16,18)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.99448  SlogP: 1.7265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326568  Sterimol/B1: 2.39524  Sterimol/B2: 3.03149  Sterimol/B3: 3.75542
  Sterimol/B4: 6.16901  Sterimol/L: 18.3471 
 
 Surface and Volume Properties
  Accessible surface: 574.945  Positive charged surface: 397.852  Negative charged surface: 177.093  Volume: 288.125
  Hydrophobic surface: 433.953  Hydrophilic surface: 140.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02036128
IFLAB-ZINC04280272