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NCID-ZINC01718995

 MMsINC code: MMs02344212
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)=29.8703 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: 0.0465165  Sterimol/B1: 3.12172  Sterimol/B2: 3.36764  Sterimol/B3: 3.49489
  Sterimol/B4: 3.8189  Sterimol/L: 16.2024 
 
 Surface and Volume Properties
  Accessible surface: 480.1  Positive charged surface: 333.65  Negative charged surface: 146.45  Volume: 214.875
  Hydrophobic surface: 300.596  Hydrophilic surface: 179.504
 
 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.