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PUBCHEM-ZINC02048662

 MMsINC code: MMs02865871
Type: Ionized
Formula: C9H14NO4-
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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.214 g/mol  logS: -1.3232  SlogP: -0.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692828  Sterimol/B1: 2.93457  Sterimol/B2: 3.5036  Sterimol/B3: 3.53069
  Sterimol/B4: 4.95671  Sterimol/L: 13.4644 
 
 Surface and Volume Properties
  Accessible surface: 428.27  Positive charged surface: 253.725  Negative charged surface: 174.545  Volume: 191.875
  Hydrophobic surface: 206.176  Hydrophilic surface: 222.094
 
 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:


MMs02865870
PUBCHEM-ZINC02048662