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CHEMDIV-ZINC03907847

 MMsINC code: MMs00919887
Type: Neutral
Formula: C15H18N2O3
SMILES:   o1nc(cc1-c1ccc(OC)cc1)C(=O)NCCCC
InChI:   InChI=1/C15H18N2O3/c1-3-4-9-16-15(18)13-10-14(20-17-13)11-5-7-12(19-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -3.82004  SlogP: 2.8801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726093  Sterimol/B1: 2.3762  Sterimol/B2: 2.37746  Sterimol/B3: 3.68147
  Sterimol/B4: 4.15668  Sterimol/L: 20.7426 
 
 Surface and Volume Properties
  Accessible surface: 547.938  Positive charged surface: 369.428  Negative charged surface: 178.51  Volume: 269.5
  Hydrophobic surface: 432.215  Hydrophilic surface: 115.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.