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PUBCHEM-ZINC05924748

 MMsINC code: MMs03445778
Type: Neutral
Formula: C12H22O4
SMILES:   O1CC(CO)C(C(O)CCC(CC)C)C1=O
InChI:   InChI=1/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t8-,9+,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.16514  SlogP: 0.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947968  Sterimol/B1: 2.50553  Sterimol/B2: 3.98685  Sterimol/B3: 4.23466
  Sterimol/B4: 4.73072  Sterimol/L: 13.9203 
 
 Surface and Volume Properties
  Accessible surface: 458.677  Positive charged surface: 337.166  Negative charged surface: 121.511  Volume: 231.875
  Hydrophobic surface: 280.473  Hydrophilic surface: 178.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.