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ASINEX-ZINC04205259

 MMsINC code: MMs00317639
Type: Neutral
Formula: C8H11NO3
SMILES:   O=C1N(CC(C1)C(O)=O)C1CC1
InChI:   InChI=1/C8H11NO3/c10-7-3-5(8(11)12)4-9(7)6-1-2-6/h5-6H,1-4H2,(H,11,12)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: 0.00742  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998613  Sterimol/B1: 2.36529  Sterimol/B2: 2.85152  Sterimol/B3: 3.98331
  Sterimol/B4: 4.21976  Sterimol/L: 11.6676 
 
 Surface and Volume Properties
  Accessible surface: 353.351  Positive charged surface: 237.008  Negative charged surface: 116.343  Volume: 157.75
  Hydrophobic surface: 189.701  Hydrophilic surface: 163.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00317640
ASINEX-ZINC04205259