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NCID-ZINC01598948

 MMsINC code: MMs02252374
Type: Neutral
Formula: C12H22O4
SMILES:   OC1(CCCCC1)C(OCCOCCC)=O
InChI:   InChI=1/C12H22O4/c1-2-8-15-9-10-16-11(13)12(14)6-4-3-5-7-12/h14H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -1.93893  SlogP: 1.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511346  Sterimol/B1: 2.71338  Sterimol/B2: 3.17389  Sterimol/B3: 3.34844
  Sterimol/B4: 6.20013  Sterimol/L: 15.2942 
 
 Surface and Volume Properties
  Accessible surface: 501.099  Positive charged surface: 397.101  Negative charged surface: 103.998  Volume: 236.875
  Hydrophobic surface: 416.47  Hydrophilic surface: 84.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.