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NCID-ZINC04353159

 MMsINC code: MMs02383585
Type: Neutral
Formula: C7H14O7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)CO
InChI:   InChI=1/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.182 g/mol  logS: 1.29335  SlogP: -4.0163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.069853  Sterimol/B1: 2.885  Sterimol/B2: 3.13583  Sterimol/B3: 3.40205
  Sterimol/B4: 4.18376  Sterimol/L: 13.2072 
 
 Surface and Volume Properties
  Accessible surface: 384.332  Positive charged surface: 267.678  Negative charged surface: 116.654  Volume: 178.875
  Hydrophobic surface: 123.481  Hydrophilic surface: 260.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.