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ANALYTICONDISCOVERY-ZINC03838741

 MMsINC code: MMs00026147
Type: Neutral
Formula: C11H19N3O6
SMILES:   OC1C(NC(=O)C)CC(O)(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C11H19N3O6/c1-5(15)14-6-2-11(20,3-7(16)9(6)18)10(19)13-4-8(12)17/h6-7,9,16,18,20H,2-4H2,1H3,(H2,12,17)(H,13,19)(H,14,15)/t6-,7+,9+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.288 g/mol  logS: -0.16636  SlogP: -3.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587646  Sterimol/B1: 2.53173  Sterimol/B2: 3.10795  Sterimol/B3: 3.35099
  Sterimol/B4: 7.19765  Sterimol/L: 16.3677 
 
 Surface and Volume Properties
  Accessible surface: 507.295  Positive charged surface: 356.371  Negative charged surface: 150.924  Volume: 251.625
  Hydrophobic surface: 207.433  Hydrophilic surface: 299.862
 
 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.