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PUBCHEM-ZINC06068753

 MMsINC code: MMs03521651
Type: Neutral
Formula: C30H52O2
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(OC)c(C)c2C
InChI:   InChI=1/C30H52O2/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-30(8)20-18-27-26(7)28(31-9)24(5)25(6)29(27)32-30/h21-23H,10-20H2,1-9H3/t22-,23-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.744 g/mol  logS: -10.422  SlogP: 9.14323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207685  Sterimol/B1: 2.9555  Sterimol/B2: 3.06923  Sterimol/B3: 4.32097
  Sterimol/B4: 7.5603  Sterimol/L: 27.1882 
 
 Surface and Volume Properties
  Accessible surface: 857.121  Positive charged surface: 659.08  Negative charged surface: 198.041  Volume: 516.125
  Hydrophobic surface: 755.945  Hydrophilic surface: 101.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.