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PUBCHEM-ZINC05134461

 MMsINC code: MMs03209430
Type: Neutral
Formula: C20H28O4
SMILES:   O=C1CCC2C3C(C4CCC(C(=O)CO)C4(CC3)CO)CCC2=C1
InChI:   InChI=1/C20H28O4/c21-10-19(24)18-6-5-17-16-3-1-12-9-13(23)2-4-14(12)15(16)7-8-20(17,18)11-22/h9,14-18,21-22H,1-8,10-11H2/t14-,15+,16+,17-,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -3.82038  SlogP: 2.2782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0988836  Sterimol/B1: 2.41244  Sterimol/B2: 3.4085  Sterimol/B3: 3.89599
  Sterimol/B4: 6.67996  Sterimol/L: 15.6557 
 
 Surface and Volume Properties
  Accessible surface: 532.284  Positive charged surface: 390.93  Negative charged surface: 141.354  Volume: 321.75
  Hydrophobic surface: 380.216  Hydrophilic surface: 152.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.