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PUBCHEM-ZINC06309981

 MMsINC code: MMs03669621
Type: Tautomer
Formula: C24H34N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCCCCC)/CC(CC1=O)(C)C
InChI:   InChI=1/C24H34N2O4/c1-4-5-6-7-13-25-17-14-24(2,3)15-20(29)22(17)19(28)12-11-16-23-18(27)9-8-10-21(23)30-26-16/h22H,4-15H2,1-3H3/b25-17+/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -4.89132  SlogP: 4.72184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452289  Sterimol/B1: 2.26473  Sterimol/B2: 3.06264  Sterimol/B3: 4.54853
  Sterimol/B4: 9.66952  Sterimol/L: 21.54 
 
 Surface and Volume Properties
  Accessible surface: 744.052  Positive charged surface: 512.102  Negative charged surface: 231.95  Volume: 416.875
  Hydrophobic surface: 574.765  Hydrophilic surface: 169.287
 
 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: 0
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Parent related molecule:


MMs03669620
PUBCHEM-ZINC06309981