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NCID-ZINC01646606

 MMsINC code: MMs02287241
Type: Neutral
Formula: C9H15NO4
SMILES:   O(CC=C)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C9H15NO4/c1-4-5-14-9(13)10-7(6(2)3)8(11)12/h4,6-7H,1,5H2,2-3H3,(H,10,13)(H,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=22.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.06275  SlogP: 1.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561903  Sterimol/B1: 2.34648  Sterimol/B2: 2.80971  Sterimol/B3: 3.04587
  Sterimol/B4: 6.36501  Sterimol/L: 13.6185 
 
 Surface and Volume Properties
  Accessible surface: 419.229  Positive charged surface: 272.272  Negative charged surface: 146.957  Volume: 192.75
  Hydrophobic surface: 192.052  Hydrophilic surface: 227.177
 
 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


MMs02287242
NCID-ZINC01646606