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ANALYTICONDISCOVERY-ZINC03838802

 MMsINC code: MMs00026186
Type: Neutral
Formula: C12H19N3O5
SMILES:   OC1C(NC(=O)C)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C12H19N3O5/c1-6(16)15-8-4-7(5-9(17)11(8)19)12(20)14-3-2-10(13)18/h4,8-9,11,17,19H,2-3,5H2,1H3,(H2,13,18)(H,14,20)(H,15,16)/t8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=25.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -0.24461  SlogP: -2.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060434  Sterimol/B1: 2.32237  Sterimol/B2: 2.41529  Sterimol/B3: 4.53054
  Sterimol/B4: 7.25898  Sterimol/L: 16.3298 
 
 Surface and Volume Properties
  Accessible surface: 526.399  Positive charged surface: 363.032  Negative charged surface: 163.367  Volume: 255
  Hydrophobic surface: 238.458  Hydrophilic surface: 287.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.