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ANALYTICONDISCOVERY-ZINC03838746

 MMsINC code: MMs00026152
Type: Neutral
Formula: C11H17N3O5
SMILES:   OC1C(NC(=O)C)C=C(CC1O)C(=O)NCC(=O)N
InChI:   InChI=1/C11H17N3O5/c1-5(15)14-7-2-6(3-8(16)10(7)18)11(19)13-4-9(12)17/h2,7-8,10,16,18H,3-4H2,1H3,(H2,12,17)(H,13,19)(H,14,15)/t7-,8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=39.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.273 g/mol  logS: -0.36269  SlogP: -2.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747388  Sterimol/B1: 2.34089  Sterimol/B2: 2.40726  Sterimol/B3: 4.49043
  Sterimol/B4: 7.19285  Sterimol/L: 15.0609 
 
 Surface and Volume Properties
  Accessible surface: 493.256  Positive charged surface: 333.933  Negative charged surface: 159.323  Volume: 238.75
  Hydrophobic surface: 200.81  Hydrophilic surface: 292.446
 
 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.