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ANALYTICONDISCOVERY-ZINC03838742

 MMsINC code: MMs00026148
Type: Neutral
Formula: C15H27N3O6
SMILES:   OC1C(NC(=O)CC(C)(C)C)CC(O)(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C15H27N3O6/c1-14(2,3)6-11(21)18-8-4-15(24,5-9(19)12(8)22)13(23)17-7-10(16)20/h8-9,12,19,22,24H,4-7H2,1-3H3,(H2,16,20)(H,17,23)(H,18,21)/t8-,9+,12+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=94.3605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.396 g/mol  logS: -1.91379  SlogP: -2.2444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540325  Sterimol/B1: 3.26923  Sterimol/B2: 3.77221  Sterimol/B3: 4.72171
  Sterimol/B4: 4.75676  Sterimol/L: 18.8035 
 
 Surface and Volume Properties
  Accessible surface: 600.988  Positive charged surface: 436.079  Negative charged surface: 164.909  Volume: 321.125
  Hydrophobic surface: 271.889  Hydrophilic surface: 329.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.