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PUBCHEM-ZINC06494905

 MMsINC code: MMs03767548
Type: Neutral
Formula: C16H26O4
SMILES:   O1C(CCC\C=C\C2C(CC(O)C2)C(O)CCC1=O)C
InChI:   InChI=1/C16H26O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6,11-15,17-18H,2-3,5,7-10H2,1H3/b6-4+/t11-,12+,13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.38 g/mol  logS: -1.64329  SlogP: 2.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122443  Sterimol/B1: 3.41781  Sterimol/B2: 3.57916  Sterimol/B3: 4.7
  Sterimol/B4: 5.73137  Sterimol/L: 13.283 
 
 Surface and Volume Properties
  Accessible surface: 495.289  Positive charged surface: 375.989  Negative charged surface: 119.3  Volume: 287.75
  Hydrophobic surface: 355.447  Hydrophilic surface: 139.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.