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AURORAFEINCHEMIE-ZINC04073474

 MMsINC code: MMs00466397
Type: Neutral
Formula: C20H35N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCC(CC1)C(=O)N(CC(O)=O)C
InChI:   InChI=1/C20H35N3O6/c1-13(2)11-15(21-19(28)29-20(3,4)5)18(27)23-9-7-14(8-10-23)17(26)22(6)12-16(24)25/h13-15H,7-12H2,1-6H3,(H,21,28)(H,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=101.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.515 g/mol  logS: -2.81884  SlogP: 1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831735  Sterimol/B1: 3.54599  Sterimol/B2: 3.57555  Sterimol/B3: 5.08741
  Sterimol/B4: 6.31582  Sterimol/L: 21.0583 
 
 Surface and Volume Properties
  Accessible surface: 689.594  Positive charged surface: 494.338  Negative charged surface: 195.256  Volume: 400.125
  Hydrophobic surface: 422.274  Hydrophilic surface: 267.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00466398
AURORAFEINCHEMIE-ZINC04073474