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NCID-ZINC01573264

 MMsINC code: MMs02232766
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(=O)C(N(C)C)CC(O)=O
InChI:   InChI=1/C6H11NO4/c1-7(2)4(6(10)11)3-5(8)9/h4H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.63797  SlogP: -0.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288509  Sterimol/B1: 1.98889  Sterimol/B2: 2.56876  Sterimol/B3: 4.62896
  Sterimol/B4: 5.73559  Sterimol/L: 9.59195 
 
 Surface and Volume Properties
  Accessible surface: 331.109  Positive charged surface: 243.994  Negative charged surface: 87.1149  Volume: 143.75
  Hydrophobic surface: 163.495  Hydrophilic surface: 167.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02232767
NCID-ZINC01573264