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PUBCHEM-ZINC06030224

 MMsINC code: MMs03502678
Type: Neutral
Formula: C9H19NO6
SMILES:   O(C(C(N)C(O)C(O)C(O)C(O)C=O)C)C
InChI:   InChI=1/C9H19NO6/c1-4(16-2)6(10)8(14)9(15)7(13)5(12)3-11/h3-9,12-15H,10H2,1-2H3/t4-,5-,6+,7+,8+,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.252 g/mol  logS: 1.02586  SlogP: -3.0089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126295  Sterimol/B1: 2.33249  Sterimol/B2: 3.40869  Sterimol/B3: 3.50126
  Sterimol/B4: 5.42624  Sterimol/L: 13.517 
 
 Surface and Volume Properties
  Accessible surface: 441.513  Positive charged surface: 319.383  Negative charged surface: 122.13  Volume: 218.625
  Hydrophobic surface: 196.422  Hydrophilic surface: 245.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03502679
PUBCHEM-ZINC06030224