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ENAMINE-ZINC03444719

 MMsINC code: MMs01446527
Type: Neutral
Formula: C22H30N2O6
SMILES:   O(C)c1cc(OC)c(OC)cc1C(=O)NCC(N(C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H30N2O6/c1-24(2)16(14-8-9-17(26-3)19(10-14)28-5)13-23-22(25)15-11-20(29-6)21(30-7)12-18(15)27-4/h8-12,16H,13H2,1-7H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -3.4487  SlogP: 2.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657514  Sterimol/B1: 2.39395  Sterimol/B2: 5.38659  Sterimol/B3: 5.92011
  Sterimol/B4: 6.74053  Sterimol/L: 20.8385 
 
 Surface and Volume Properties
  Accessible surface: 718.646  Positive charged surface: 621.756  Negative charged surface: 96.8909  Volume: 408.75
  Hydrophobic surface: 647.488  Hydrophilic surface: 71.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs01446528
ENAMINE-ZINC03444719