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SIAL-ZINC04763084

 MMsINC code: MMs03924874
Type: Neutral
Formula: C8H14N2O5
SMILES:   OC(=O)C(NC(=O)C(N)CC)CC(O)=O
InChI:   InChI=1/C8H14N2O5/c1-2-4(9)7(13)10-5(8(14)15)3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=29.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.209 g/mol  logS: 0.14295  SlogP: -1.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809432  Sterimol/B1: 2.56881  Sterimol/B2: 3.57787  Sterimol/B3: 4.37138
  Sterimol/B4: 5.16559  Sterimol/L: 11.4838 
 
 Surface and Volume Properties
  Accessible surface: 419.514  Positive charged surface: 269.932  Negative charged surface: 149.582  Volume: 193.5
  Hydrophobic surface: 139.756  Hydrophilic surface: 279.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03924875
SIAL-ZINC04763084