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NCID-ZINC01732821

 MMsINC code: MMs02355442
Type: Neutral
Formula: C6H9NO6
SMILES:   OC(=O)C(CNCC(O)=O)C(O)=O
InChI:   InChI=1/C6H9NO6/c8-4(9)2-7-1-3(5(10)11)6(12)13/h3,7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=12.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.139 g/mol  logS: 0.89852  SlogP: -1.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628067  Sterimol/B1: 2.68355  Sterimol/B2: 3.00301  Sterimol/B3: 3.09873
  Sterimol/B4: 4.93309  Sterimol/L: 12.5911 
 
 Surface and Volume Properties
  Accessible surface: 370.681  Positive charged surface: 236.848  Negative charged surface: 133.833  Volume: 153.875
  Hydrophobic surface: 81.6242  Hydrophilic surface: 289.0568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs02355443
NCID-ZINC01732821