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PUBCHEM-ZINC06310596

 MMsINC code: MMs03669733
Type: Tautomer
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCCC)/CCCC1=O
InChI:   InChI=1/C20H26N2O4/c1-2-3-12-21-13-6-4-7-15(23)19(13)17(25)11-10-14-20-16(24)8-5-9-18(20)26-22-14/h19H,2-12H2,1H3/b21-13+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -2.83044  SlogP: 3.30554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402209  Sterimol/B1: 2.29076  Sterimol/B2: 2.56079  Sterimol/B3: 4.36755
  Sterimol/B4: 8.29582  Sterimol/L: 19.2644 
 
 Surface and Volume Properties
  Accessible surface: 646.47  Positive charged surface: 436.986  Negative charged surface: 209.484  Volume: 348.625
  Hydrophobic surface: 504.953  Hydrophilic surface: 141.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03669732
PUBCHEM-ZINC06310596