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PUBCHEM-ZINC06303637

 MMsINC code: MMs03668335
Type: Neutral
Formula: C25H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CC=C)\C1C(=O)CC(CC1=O)c1ccccc1
InChI:   InChI=1/C25H26N2O4/c1-2-13-26-18(11-12-19-25-20(28)9-6-10-23(25)31-27-19)24-21(29)14-17(15-22(24)30)16-7-4-3-5-8-16/h2-5,7-8,17,24H,1,6,9-15H2/b26-18-/t17-,24-

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Potential Energy
Epot(MMFF94)=93.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -3.78463  SlogP: 4.08514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077938  Sterimol/B1: 2.28982  Sterimol/B2: 4.03619  Sterimol/B3: 4.27341
  Sterimol/B4: 12.2439  Sterimol/L: 17.9341 
 
 Surface and Volume Properties
  Accessible surface: 710.057  Positive charged surface: 426.24  Negative charged surface: 283.817  Volume: 403.25
  Hydrophobic surface: 542.795  Hydrophilic surface: 167.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03668336
PUBCHEM-ZINC06303637