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NCID-ZINC04404036

 MMsINC code: MMs02385012
Type: Neutral
Formula: C19H34O4
SMILES:   O1C(CC2OC2CCCCC)C1CCCCCCCC(OC)=O
InChI:   InChI=1/C19H34O4/c1-3-4-8-11-15-17(22-15)14-18-16(23-18)12-9-6-5-7-10-13-19(20)21-2/h15-18H,3-14H2,1-2H3/t15-,16+,17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.477 g/mol  logS: -4.89097  SlogP: 4.3953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0120701  Sterimol/B1: 2.45709  Sterimol/B2: 2.68716  Sterimol/B3: 3.97393
  Sterimol/B4: 7.51078  Sterimol/L: 25.6064 
 
 Surface and Volume Properties
  Accessible surface: 715.912  Positive charged surface: 553.411  Negative charged surface: 162.501  Volume: 359
  Hydrophobic surface: 602.56  Hydrophilic surface: 113.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.