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CHEMBRIDGE-ZINC01145120

 MMsINC code: MMs00671172
Type: Tautomer
Formula: C20H26N2O6
SMILES:   O1CCN(CC1)CCN1C(\C(=C(/O)\C)\C(=O)C1=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C20H26N2O6/c1-13(23)17-18(15-12-14(26-2)4-5-16(15)27-3)22(20(25)19(17)24)7-6-21-8-10-28-11-9-21/h4-5,12,18,23H,6-11H2,1-3H3/b17-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.436 g/mol  logS: -2.39219  SlogP: 1.4159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128986  Sterimol/B1: 2.31955  Sterimol/B2: 4.10236  Sterimol/B3: 6.34597
  Sterimol/B4: 6.75918  Sterimol/L: 16.0097 
 
 Surface and Volume Properties
  Accessible surface: 614.566  Positive charged surface: 458.689  Negative charged surface: 155.877  Volume: 363.25
  Hydrophobic surface: 465.277  Hydrophilic surface: 149.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00671169
CHEMBRIDGE-ZINC01145120