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NCID-ZINC01703395

 MMsINC code: MMs02332445
Type: Neutral
Formula: C8H13NO4
SMILES:   O(C=C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C8H13NO4/c1-4-13-8(12)9-6(5(2)3)7(10)11/h4-6H,1H2,2-3H3,(H,9,12)(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.73797  SlogP: 0.9653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632907  Sterimol/B1: 2.78967  Sterimol/B2: 3.08042  Sterimol/B3: 3.15751
  Sterimol/B4: 5.51624  Sterimol/L: 12.3355 
 
 Surface and Volume Properties
  Accessible surface: 387.317  Positive charged surface: 233.713  Negative charged surface: 153.604  Volume: 173.5
  Hydrophobic surface: 180.17  Hydrophilic surface: 207.147
 
 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


MMs02332446
NCID-ZINC01703395