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MAYBRIDGE-ZINC04369649

 MMsINC code: MMs02171973
Type: Neutral
Formula: C27H46O2
SMILES:   OC1C2=CC(O)CCC2(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22-,23+,25-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.63199  SlogP: 6.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14269  Sterimol/B1: 4.20834  Sterimol/B2: 4.35726  Sterimol/B3: 4.42216
  Sterimol/B4: 6.88041  Sterimol/L: 17.9163 
 
 Surface and Volume Properties
  Accessible surface: 666.69  Positive charged surface: 502.925  Negative charged surface: 163.765  Volume: 436.625
  Hydrophobic surface: 483.408  Hydrophilic surface: 183.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.