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PUBCHEM-ZINC06349711

 MMsINC code: MMs03679721
Type: Neutral
Formula: C18H32O5
SMILES:   O1C(CCC1CCCCC(OCC)=O)CCCCC(OCC)=O
InChI:   InChI=1/C18H32O5/c1-3-21-17(19)11-7-5-9-15-13-14-16(23-15)10-6-8-12-18(20)22-4-2/h15-16H,3-14H2,1-2H3/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.449 g/mol  logS: -2.73078  SlogP: 3.781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0269504  Sterimol/B1: 2.2276  Sterimol/B2: 2.80207  Sterimol/B3: 3.17892
  Sterimol/B4: 10.9297  Sterimol/L: 20.4753 
 
 Surface and Volume Properties
  Accessible surface: 708.252  Positive charged surface: 557.71  Negative charged surface: 150.542  Volume: 348
  Hydrophobic surface: 578.013  Hydrophilic surface: 130.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.