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NCID-ZINC01718996

 MMsINC code: MMs02344213
Type: Neutral
Formula: C10H18O5
SMILES:   O(C(C(OCCCC)=O)C)C(=O)C(O)C
InChI:   InChI=1/C10H18O5/c1-4-5-6-14-10(13)8(3)15-9(12)7(2)11/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -1.90296  SlogP: 0.6422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408677  Sterimol/B1: 2.64422  Sterimol/B2: 3.48527  Sterimol/B3: 3.49157
  Sterimol/B4: 4.57614  Sterimol/L: 16.088 
 
 Surface and Volume Properties
  Accessible surface: 479.827  Positive charged surface: 332.768  Negative charged surface: 147.059  Volume: 214.375
  Hydrophobic surface: 303.056  Hydrophilic surface: 176.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.