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PUBCHEM-ZINC06491746

 MMsINC code: MMs03765367
Type: Neutral
Formula: C27H42O2
SMILES:   O1C(C)(C)C1CCC(C)C1CCC2C3C(CCC12C)C1(C(=CC(O)CC1)C=C3)C
InChI:   InChI=1/C27H42O2/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/h7-8,16-17,19-24,28H,6,9-15H2,1-5H3/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)=142.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.631 g/mol  logS: -8.57831  SlogP: 6.296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491428  Sterimol/B1: 2.50399  Sterimol/B2: 2.97201  Sterimol/B3: 4.53918
  Sterimol/B4: 6.46305  Sterimol/L: 21.3808 
 
 Surface and Volume Properties
  Accessible surface: 674.93  Positive charged surface: 473.712  Negative charged surface: 201.217  Volume: 428.375
  Hydrophobic surface: 538.617  Hydrophilic surface: 136.313
 
 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.