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ENAMINE-ZINC06085921

 MMsINC code: MMs01654913
Type: Neutral
Formula: C17H26N2O4
SMILES:   O1CCOc2c1cc(NC(=O)C(NCCCOC(C)C)C)cc2
InChI:   InChI=1/C17H26N2O4/c1-12(2)21-8-4-7-18-13(3)17(20)19-14-5-6-15-16(11-14)23-10-9-22-15/h5-6,11-13,18H,4,7-10H2,1-3H3,(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.92955  SlogP: 2.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017334  Sterimol/B1: 2.68949  Sterimol/B2: 2.99269  Sterimol/B3: 3.20892
  Sterimol/B4: 6.15717  Sterimol/L: 21.2922 
 
 Surface and Volume Properties
  Accessible surface: 635.621  Positive charged surface: 474.897  Negative charged surface: 160.724  Volume: 324.5
  Hydrophobic surface: 492.805  Hydrophilic surface: 142.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01654914
ENAMINE-ZINC06085921