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ENAMINE-ZINC01734763

 MMsINC code: MMs01243721
Type: Neutral
Formula: C7H10O5
SMILES:   O1C2CC(O)(CC(O)C2O)C1=O
InChI:   InChI=1/C7H10O5/c8-3-1-7(11)2-4(5(3)9)12-6(7)10/h3-5,8-9,11H,1-2H2/t3-,4+,5+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: -0.09231  SlogP: -1.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.499009  Sterimol/B1: 2.41305  Sterimol/B2: 3.14402  Sterimol/B3: 4.67133
  Sterimol/B4: 4.74505  Sterimol/L: 8.5586 
 
 Surface and Volume Properties
  Accessible surface: 309.6  Positive charged surface: 208.046  Negative charged surface: 101.554  Volume: 142.375
  Hydrophobic surface: 132.266  Hydrophilic surface: 177.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.