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NCID-ZINC04416205

 MMsINC code: MMs02386051
Type: Neutral
Formula: C9H16O5
SMILES:   O=C1C(CO)C(CO)C(CO)C1CO
InChI:   InChI=1/C9H16O5/c10-1-5-6(2-11)8(4-13)9(14)7(5)3-12/h5-8,10-13H,1-4H2/t5-,6+,7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: 1.07381  SlogP: -1.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280668  Sterimol/B1: 2.43453  Sterimol/B2: 2.60262  Sterimol/B3: 4.50836
  Sterimol/B4: 5.76358  Sterimol/L: 11.139 
 
 Surface and Volume Properties
  Accessible surface: 378.687  Positive charged surface: 296.744  Negative charged surface: 81.9433  Volume: 184.625
  Hydrophobic surface: 163.843  Hydrophilic surface: 214.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.