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ENAMINE-ZINC03538717

 MMsINC code: MMs01497521
Type: Neutral
Formula: C17H26N2O4
SMILES:   O(C)c1c(OC)cc(NC(=O)CN2CCC(CC2)C)cc1OC
InChI:   InChI=1/C17H26N2O4/c1-12-5-7-19(8-6-12)11-16(20)18-13-9-14(21-2)17(23-4)15(10-13)22-3/h9-10,12H,5-8,11H2,1-4H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.90537  SlogP: 2.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544659  Sterimol/B1: 2.90657  Sterimol/B2: 4.78925  Sterimol/B3: 5.03772
  Sterimol/B4: 5.87392  Sterimol/L: 17.7057 
 
 Surface and Volume Properties
  Accessible surface: 607.763  Positive charged surface: 527.146  Negative charged surface: 80.6164  Volume: 323.25
  Hydrophobic surface: 532.836  Hydrophilic surface: 74.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01497522
ENAMINE-ZINC03538717