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PUBCHEM-ZINC05829495

 MMsINC code: MMs03404611
Type: Neutral
Formula: C9H11NO6
SMILES:   OC(=O)C(N)C\C(=C/C(=O)C(O)=O)\CC=O
InChI:   InChI=1/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h2,4,6H,1,3,10H2,(H,13,14)(H,15,16)/b5-4+/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=73.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.188 g/mol  logS: 0.08327  SlogP: -1.0425  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0724206  Sterimol/B1: 2.34352  Sterimol/B2: 3.48167  Sterimol/B3: 4.11142
  Sterimol/B4: 5.44338  Sterimol/L: 13.387 
 
 Surface and Volume Properties
  Accessible surface: 412.625  Positive charged surface: 238.705  Negative charged surface: 173.921  Volume: 195.75
  Hydrophobic surface: 95.9854  Hydrophilic surface: 316.6396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03404612
PUBCHEM-ZINC05829495