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ANALYTICONDISCOVERY-ZINC03838756

 MMsINC code: MMs00026157
Type: Neutral
Formula: C13H22N4O5
SMILES:   OC1C(NC(=O)NCCC)C=C(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C13H22N4O5/c1-2-3-15-13(22)17-8-4-7(5-9(18)11(8)20)12(21)16-6-10(14)19/h4,8-9,11,18,20H,2-3,5-6H2,1H3,(H2,14,19)(H,16,21)(H2,15,17,22)/t8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=13.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.342 g/mol  logS: -0.72553  SlogP: -2.2824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570724  Sterimol/B1: 2.61464  Sterimol/B2: 2.90869  Sterimol/B3: 4.0152
  Sterimol/B4: 7.90074  Sterimol/L: 18.0608 
 
 Surface and Volume Properties
  Accessible surface: 581.261  Positive charged surface: 419.209  Negative charged surface: 162.052  Volume: 287.875
  Hydrophobic surface: 246.74  Hydrophilic surface: 334.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.