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IBS-ZINC04786340

 MMsINC code: MMs01893685
Type: Neutral
Formula: C7H9NO3
SMILES:   O=C1C(C(=O)C)C(=O)NC1C
InChI:   InChI=1/C7H9NO3/c1-3-6(10)5(4(2)9)7(11)8-3/h3,5H,1-2H3,(H,8,11)/t3-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.70885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.6657  SlogP: -0.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113157  Sterimol/B1: 2.55338  Sterimol/B2: 3.66919  Sterimol/B3: 3.6985
  Sterimol/B4: 4.37284  Sterimol/L: 10.5214 
 
 Surface and Volume Properties
  Accessible surface: 330.024  Positive charged surface: 191.84  Negative charged surface: 138.184  Volume: 140.75
  Hydrophobic surface: 169.07  Hydrophilic surface: 160.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01893687
IBS-ZINC04786340


MMs01893688
IBS-ZINC04786340


MMs01893690
IBS-ZINC04786340


MMs01893686
IBS-ZINC04786340


MMs01893689
IBS-ZINC04786340