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ASINEX-ZINC04502678

 MMsINC code: MMs00344421
Type: Neutral
Formula: C8H15NO3
SMILES:   O1C(CN(CC1C)CC(O)=O)C
InChI:   InChI=1/C8H15NO3/c1-6-3-9(5-8(10)11)4-7(2)12-6/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.43017  SlogP: 0.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213432  Sterimol/B1: 2.08096  Sterimol/B2: 2.51061  Sterimol/B3: 4.47966
  Sterimol/B4: 6.3181  Sterimol/L: 10.3978 
 
 Surface and Volume Properties
  Accessible surface: 367.096  Positive charged surface: 273.297  Negative charged surface: 93.7987  Volume: 170
  Hydrophobic surface: 221.217  Hydrophilic surface: 145.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.