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PUBCHEM-ZINC06201930

 MMsINC code: MMs03609484
Type: Neutral
Formula: C27H44O2
SMILES:   O1C(C)(C)C1CCC(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -8.46963  SlogP: 6.52  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532988  Sterimol/B1: 2.29262  Sterimol/B2: 3.12935  Sterimol/B3: 4.63858
  Sterimol/B4: 6.48371  Sterimol/L: 21.3297 
 
 Surface and Volume Properties
  Accessible surface: 677.118  Positive charged surface: 489.084  Negative charged surface: 188.034  Volume: 433.125
  Hydrophobic surface: 553.236  Hydrophilic surface: 123.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.