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PUBCHEM-ZINC05827951

 MMsINC code: MMs03403545
Type: Neutral
Formula: C12H20N2O5
SMILES:   OC1CC(NC(=O)NC(=O)\C=C\OCC)CC1CO
InChI:   InChI=1/C12H20N2O5/c1-2-19-4-3-11(17)14-12(18)13-9-5-8(7-15)10(16)6-9/h3-4,8-10,15-16H,2,5-7H2,1H3,(H2,13,14,17,18)/b4-3+/t8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=23.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -0.83591  SlogP: -0.5058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229066  Sterimol/B1: 2.8354  Sterimol/B2: 2.86707  Sterimol/B3: 3.51456
  Sterimol/B4: 4.47666  Sterimol/L: 19.9381 
 
 Surface and Volume Properties
  Accessible surface: 543.892  Positive charged surface: 400.597  Negative charged surface: 143.295  Volume: 254
  Hydrophobic surface: 326.96  Hydrophilic surface: 216.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.