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AURORAFEINCHEMIE-ZINC04073502

 MMsINC code: MMs00466417
Type: Ionized
Formula: C20H34N3O6-
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)/p-1/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.507 g/mol  logS: -3.51249  SlogP: 0.419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765716  Sterimol/B1: 2.10526  Sterimol/B2: 3.41518  Sterimol/B3: 4.57109
  Sterimol/B4: 9.21661  Sterimol/L: 19.2779 
 
 Surface and Volume Properties
  Accessible surface: 733.761  Positive charged surface: 502.399  Negative charged surface: 231.363  Volume: 409.875
  Hydrophobic surface: 458.966  Hydrophilic surface: 274.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00466416
AURORAFEINCHEMIE-ZINC04073502