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PUBCHEM-ZINC05851425

 MMsINC code: MMs03416958
Type: Neutral
Formula: C5H11NO4
SMILES:   O1NCC(O)C(O)C1CO
InChI:   InChI=1/C5H11NO4/c7-2-4-5(9)3(8)1-6-10-4/h3-9H,1-2H2/t3-,4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.146 g/mol  logS: 1.02831  SlogP: -2.3961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112397  Sterimol/B1: 2.57444  Sterimol/B2: 3.10443  Sterimol/B3: 3.1776
  Sterimol/B4: 5.11923  Sterimol/L: 10.1726 
 
 Surface and Volume Properties
  Accessible surface: 321.674  Positive charged surface: 248.869  Negative charged surface: 72.8054  Volume: 130.625
  Hydrophobic surface: 142.659  Hydrophilic surface: 179.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.