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PUBCHEM-ZINC04095927

MMsINC code: MMs03089632

Type: Neutral
Formula: C28H42O
SMILES:   OC1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)=C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24+,25+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=177.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.643 g/mol  logS: -9.70759  SlogP: 7.2509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110397  Sterimol/B1: 3.9624  Sterimol/B2: 4.15129  Sterimol/B3: 4.19819
  Sterimol/B4: 7.16239  Sterimol/L: 16.8839 
 
 Surface and Volume Properties
  Accessible surface: 668.76  Positive charged surface: 473.74  Negative charged surface: 195.02  Volume: 435.75
  Hydrophobic surface: 505.574  Hydrophilic surface: 163.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.