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PUBCHEM-ZINC05454211

 MMsINC code: MMs03273790
Type: Ionized
Formula: C9H14NO4-
SMILES:   O(C=C)C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C9H15NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,10,13)(H,11,12)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.82709  SlogP: 0.0207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146554  Sterimol/B1: 2.51699  Sterimol/B2: 2.57325  Sterimol/B3: 4.64162
  Sterimol/B4: 6.85195  Sterimol/L: 12.3607 
 
 Surface and Volume Properties
  Accessible surface: 425.537  Positive charged surface: 236.114  Negative charged surface: 189.423  Volume: 193.625
  Hydrophobic surface: 215.449  Hydrophilic surface: 210.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03273789
PUBCHEM-ZINC05454211