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PUBCHEM-ZINC05276755

 MMsINC code: MMs03230592
Type: Neutral
Formula: C20H30O2
SMILES:   O=C1CCC2(C3C(C4CCC(CO)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C20H30O2/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h11,14,16-18,21H,3-10,12H2,1-2H3/t14-,16-,17+,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -5.7942  SlogP: 4.1268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16797  Sterimol/B1: 2.44948  Sterimol/B2: 3.81735  Sterimol/B3: 4.43232
  Sterimol/B4: 5.64984  Sterimol/L: 14.5543 
 
 Surface and Volume Properties
  Accessible surface: 506.292  Positive charged surface: 360.901  Negative charged surface: 145.391  Volume: 313
  Hydrophobic surface: 379.761  Hydrophilic surface: 126.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.