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AURORAFEINCHEMIE-ZINC04073502

 MMsINC code: MMs00466416
Type: Neutral
Formula: C20H35N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)N1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C20H35N3O6/c1-12(2)11-15(18(26)27)22-16(24)14-7-9-23(10-8-14)17(25)13(3)21-19(28)29-20(4,5)6/h12-15H,7-11H2,1-6H3,(H,21,28)(H,22,24)(H,26,27)/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.515 g/mol  logS: -3.25204  SlogP: 1.7537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606272  Sterimol/B1: 2.2547  Sterimol/B2: 2.74339  Sterimol/B3: 4.97353
  Sterimol/B4: 9.19241  Sterimol/L: 19.9277 
 
 Surface and Volume Properties
  Accessible surface: 731.803  Positive charged surface: 506.961  Negative charged surface: 224.841  Volume: 406.5
  Hydrophobic surface: 435.448  Hydrophilic surface: 296.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00466417
AURORAFEINCHEMIE-ZINC04073502