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APOLLO-ZINC00895331

 MMsINC code: MMs00048927
Type: Neutral
Formula: C8H15NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.209 g/mol  logS: 0.86748  SlogP: -3.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316847  Sterimol/B1: 2.24982  Sterimol/B2: 2.94382  Sterimol/B3: 5.54513
  Sterimol/B4: 5.57431  Sterimol/L: 11.4826 
 
 Surface and Volume Properties
  Accessible surface: 407.08  Positive charged surface: 285.467  Negative charged surface: 121.613  Volume: 192.25
  Hydrophobic surface: 181.839  Hydrophilic surface: 225.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.