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PUBCHEM-ZINC05763656

 MMsINC code: MMs03377010
Type: Neutral
Formula: C20H30O4
SMILES:   OC(=O)C1=CCCC2C(CC\C(=C/C(O)=O)\C)(C)C(CCC12C)C
InChI:   InChI=1/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12+/t14-,16-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -6.28007  SlogP: 4.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186019  Sterimol/B1: 2.18871  Sterimol/B2: 3.83339  Sterimol/B3: 4.24637
  Sterimol/B4: 8.43733  Sterimol/L: 14.5827 
 
 Surface and Volume Properties
  Accessible surface: 550.435  Positive charged surface: 354.411  Negative charged surface: 196.024  Volume: 337.875
  Hydrophobic surface: 318.675  Hydrophilic surface: 231.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03377011
PUBCHEM-ZINC05763656