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NCID-ZINC01663913

 MMsINC code: MMs02300227
Type: Neutral
Formula: C6H11NO4
SMILES:   O(CC)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C6H11NO4/c1-3-11-6(10)7-4(2)5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.89754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -0.49019  SlogP: 0.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593719  Sterimol/B1: 2.76778  Sterimol/B2: 3.19877  Sterimol/B3: 3.37209
  Sterimol/B4: 4.00312  Sterimol/L: 12.7022 
 
 Surface and Volume Properties
  Accessible surface: 362.243  Positive charged surface: 244.613  Negative charged surface: 117.63  Volume: 148.875
  Hydrophobic surface: 167.879  Hydrophilic surface: 194.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02300228
NCID-ZINC01663913