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NCID-ZINC05606714

 MMsINC code: MMs02479804
Type: Neutral
Formula: C16H32O4
SMILES:   O(C)C1C(C(C(O)CCC(C)C)C)C(O)(CCC1O)C
InChI:   InChI=1/C16H32O4/c1-10(2)6-7-12(17)11(3)14-15(20-5)13(18)8-9-16(14,4)19/h10-15,17-19H,6-9H2,1-5H3/t11-,12-,13+,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.428 g/mol  logS: -2.55966  SlogP: 1.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115246  Sterimol/B1: 2.68341  Sterimol/B2: 4.43359  Sterimol/B3: 4.84503
  Sterimol/B4: 4.9971  Sterimol/L: 15.0741 
 
 Surface and Volume Properties
  Accessible surface: 527.378  Positive charged surface: 418.552  Negative charged surface: 108.825  Volume: 305.375
  Hydrophobic surface: 377.598  Hydrophilic surface: 149.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.