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PUBCHEM-ZINC05131908

 MMsINC code: MMs03206827
Type: Neutral
Formula: C8H11NO8
SMILES:   OC(=O)C(NC(CC(O)=O)C(O)=O)CC(O)=O
InChI:   InChI=1/C8H11NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.175 g/mol  logS: 0.89532  SlogP: -1.5682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35587  Sterimol/B1: 3.14853  Sterimol/B2: 3.7577  Sterimol/B3: 4.36785
  Sterimol/B4: 5.05884  Sterimol/L: 11.2449 
 
 Surface and Volume Properties
  Accessible surface: 418.517  Positive charged surface: 262.743  Negative charged surface: 155.774  Volume: 193.625
  Hydrophobic surface: 91.6189  Hydrophilic surface: 326.8981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  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


MMs03206828
PUBCHEM-ZINC05131908