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CHEMDIV-ZINC06738558

 MMsINC code: MMs01006855
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1N=C(CC1C(=O)NC(CC)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H22N2O4/c1-5-10(2)17-16(19)15-9-12(18-22-15)11-6-7-13(20-3)14(8-11)21-4/h6-8,10,15H,5,9H2,1-4H3,(H,17,19)/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -3.07762  SlogP: 2.1115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918073  Sterimol/B1: 3.94188  Sterimol/B2: 4.58005  Sterimol/B3: 4.69357
  Sterimol/B4: 4.80125  Sterimol/L: 16.4929 
 
 Surface and Volume Properties
  Accessible surface: 576.474  Positive charged surface: 416.42  Negative charged surface: 160.054  Volume: 299
  Hydrophobic surface: 439.036  Hydrophilic surface: 137.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.