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PUBCHEM-ZINC05883970

 MMsINC code: MMs03427784
Type: Neutral
Formula: C8H13NO6
SMILES:   O1C(C=O)C(O)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h2,4-8,12-14H,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.63239  SlogP: -2.871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101808  Sterimol/B1: 3.22801  Sterimol/B2: 3.35549  Sterimol/B3: 3.75355
  Sterimol/B4: 4.35397  Sterimol/L: 12.4209 
 
 Surface and Volume Properties
  Accessible surface: 401.179  Positive charged surface: 263.194  Negative charged surface: 137.984  Volume: 184
  Hydrophobic surface: 161.661  Hydrophilic surface: 239.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.