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IBS-ZINC04786341

 MMsINC code: MMs01893691
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+/m0/s1

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Potential Energy
Epot(MMFF94)=2.60092 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: 0.158951  Sterimol/B1: 2.32542  Sterimol/B2: 2.88077  Sterimol/B3: 3.81598
  Sterimol/B4: 4.76151  Sterimol/L: 9.84944 
 
 Surface and Volume Properties
  Accessible surface: 325.915  Positive charged surface: 192.415  Negative charged surface: 133.501  Volume: 140.125
  Hydrophobic surface: 164.352  Hydrophilic surface: 161.563
 
 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


MMs01893694
IBS-ZINC04786341


MMs01893693
IBS-ZINC04786341


MMs01893695
IBS-ZINC04786341


MMs01893692
IBS-ZINC04786341