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IBS-ZINC04786341

 MMsINC code: MMs01893693
Type: Tautomer
Formula: C7H9NO3
SMILES:   O=C1\C(=C(\O)/C)\C(=O)NC1C
InChI:   InChI=1/C7H9NO3/c1-3-6(10)5(4(2)9)7(11)8-3/h3,9H,1-2H3,(H,8,11)/b5-4+/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=32.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.76736  SlogP: -0.0942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0757774  Sterimol/B1: 2.45985  Sterimol/B2: 3.56445  Sterimol/B3: 3.57227
  Sterimol/B4: 4.36124  Sterimol/L: 10.3541 
 
 Surface and Volume Properties
  Accessible surface: 334.661  Positive charged surface: 208.408  Negative charged surface: 126.253  Volume: 140.625
  Hydrophobic surface: 162.126  Hydrophilic surface: 172.535
 
 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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Parent related molecule:


MMs01893691
IBS-ZINC04786341