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AURORAFEINCHEMIE-ZINC04073723

 MMsINC code: MMs00466533
Type: Neutral
Formula: C21H37N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C21H37N3O6/c1-12(2)15(23-20(29)30-21(5,6)7)18(26)24-10-8-14(9-11-24)17(25)22-16(13(3)4)19(27)28/h12-16H,8-11H2,1-7H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=99.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.542 g/mol  logS: -2.82691  SlogP: 1.9997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546225  Sterimol/B1: 2.39662  Sterimol/B2: 4.61254  Sterimol/B3: 5.75995
  Sterimol/B4: 6.07824  Sterimol/L: 21.0549 
 
 Surface and Volume Properties
  Accessible surface: 708.482  Positive charged surface: 508.348  Negative charged surface: 200.134  Volume: 418.25
  Hydrophobic surface: 430.996  Hydrophilic surface: 277.486
 
 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


MMs00466534
AURORAFEINCHEMIE-ZINC04073723