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NCID-ZINC04536644

 MMsINC code: MMs02390420
Type: Ionized
Formula: C8H12NO6-
SMILES:   O1C(C(O)CO)C([O-])C(NC(=O)C)C1=O
InChI:   InChI=1/C8H12NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,10,12H,2H2,1H3,(H,9,11)/q-1/t4-,5+,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=39.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.185 g/mol  logS: 0.20862  SlogP: -2.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101702  Sterimol/B1: 2.75574  Sterimol/B2: 2.97193  Sterimol/B3: 4.61948
  Sterimol/B4: 5.0308  Sterimol/L: 13.3515 
 
 Surface and Volume Properties
  Accessible surface: 397.597  Positive charged surface: 234.379  Negative charged surface: 163.218  Volume: 181.375
  Hydrophobic surface: 198.496  Hydrophilic surface: 199.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02390419
NCID-ZINC04536644