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VITASM-ZINC04784756

 MMsINC code: MMs03965662
Type: Neutral
Formula: C12H20N2O6
SMILES:   O(CC(=O)NC1CCN(CC1)C(OCC)=O)CC(O)=O
InChI:   InChI=1/C12H20N2O6/c1-2-20-12(18)14-5-3-9(4-6-14)13-10(15)7-19-8-11(16)17/h9H,2-8H2,1H3,(H,13,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=22.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.3 g/mol  logS: -0.92458  SlogP: -0.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373277  Sterimol/B1: 2.07908  Sterimol/B2: 2.71071  Sterimol/B3: 3.82446
  Sterimol/B4: 6.53675  Sterimol/L: 19.1567 
 
 Surface and Volume Properties
  Accessible surface: 556.9  Positive charged surface: 418.482  Negative charged surface: 138.419  Volume: 263.875
  Hydrophobic surface: 342.174  Hydrophilic surface: 214.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03965663
VITASM-ZINC04784756