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PUBCHEM-ZINC03623511

 MMsINC code: MMs03025058
Type: Neutral
Formula: C10H18O5
SMILES:   O(C(=O)CCCCC(O)=O)CCCCO
InChI:   InChI=1/C10H18O5/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13/h11H,1-8H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.36854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -0.36293  SlogP: 0.9471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181026  Sterimol/B1: 2.37495  Sterimol/B2: 2.37587  Sterimol/B3: 2.8097
  Sterimol/B4: 3.62758  Sterimol/L: 18.9555 
 
 Surface and Volume Properties
  Accessible surface: 481  Positive charged surface: 355.504  Negative charged surface: 125.496  Volume: 216.125
  Hydrophobic surface: 290.98  Hydrophilic surface: 190.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03025059
PUBCHEM-ZINC03623511