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PUBCHEM-ZINC06891231

 MMsINC code: MMs03892031
Type: Neutral
Formula: C26H40N2O3
SMILES:   OC(=O)c1c(n(nc1CC(CCCC(O)(C)C)C)-c1ccc(cc1)C(C)(C)C)CCC
InChI:   InChI=1/C26H40N2O3/c1-8-10-22-23(24(29)30)21(17-18(2)11-9-16-26(6,7)31)27-28(22)20-14-12-19(13-15-20)25(3,4)5/h12-15,18,31H,8-11,16-17H2,1-7H3,(H,29,30)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=119.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.617 g/mol  logS: -6.83373  SlogP: 5.94024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519308  Sterimol/B1: 2.20243  Sterimol/B2: 3.38799  Sterimol/B3: 4.40068
  Sterimol/B4: 10.1105  Sterimol/L: 20.8383 
 
 Surface and Volume Properties
  Accessible surface: 777.574  Positive charged surface: 539.627  Negative charged surface: 237.948  Volume: 458.25
  Hydrophobic surface: 537.603  Hydrophilic surface: 239.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03892032
PUBCHEM-ZINC06891231