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NCID-ZINC05722708

 MMsINC code: MMs02489535
Type: Neutral
Formula: C13H20N2O4
SMILES:   O=C1NC(=O)N(C=C1C)C1C(C)(C)C(CO)C1CO
InChI:   InChI=1/C13H20N2O4/c1-7-4-15(12(19)14-11(7)18)10-8(5-16)9(6-17)13(10,2)3/h4,8-10,16-17H,5-6H2,1-3H3,(H,14,18,19)/t8-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -0.82574  SlogP: 0.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242198  Sterimol/B1: 2.78336  Sterimol/B2: 2.94177  Sterimol/B3: 4.91899
  Sterimol/B4: 6.25569  Sterimol/L: 12.4735 
 
 Surface and Volume Properties
  Accessible surface: 460.026  Positive charged surface: 269.743  Negative charged surface: 146.611  Volume: 243.75
  Hydrophobic surface: 220.578  Hydrophilic surface: 239.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.