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NCID-ZINC04533877

 MMsINC code: MMs02390178
Type: Neutral
Formula: C8H17NO6
SMILES:   OC(C(NC(=O)C)CO)C(O)C(O)CO
InChI:   InChI=1/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.225 g/mol  logS: 1.24223  SlogP: -3.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165266  Sterimol/B1: 2.12368  Sterimol/B2: 3.02805  Sterimol/B3: 3.97713
  Sterimol/B4: 6.77983  Sterimol/L: 12.0101 
 
 Surface and Volume Properties
  Accessible surface: 423.441  Positive charged surface: 308.439  Negative charged surface: 115.002  Volume: 200.375
  Hydrophobic surface: 203.773  Hydrophilic surface: 219.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.