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MAYBRIDGE-ZINC04369651

 MMsINC code: MMs02171974
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.492 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: 0.0880305  Sterimol/B1: 2.40014  Sterimol/B2: 3.86521  Sterimol/B3: 5.61546
  Sterimol/B4: 6.2074  Sterimol/L: 20.0587 
 
 Surface and Volume Properties
  Accessible surface: 684.563  Positive charged surface: 519.452  Negative charged surface: 165.111  Volume: 440.25
  Hydrophobic surface: 499.796  Hydrophilic surface: 184.767
 
 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.