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MAYBRIDGE-ZINC04369762

 MMsINC code: MMs02172031
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2C3CCC(C(CCCC(C)C)C)C3(CCC2=C2CCC(O)CC12C)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-24-21-15-25(29)27(5)16-19(28)9-10-23(27)20(21)13-14-26(22,24)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3/t18-,19+,21-,22-,24+,25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -8.18057  SlogP: 6.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543632  Sterimol/B1: 2.25628  Sterimol/B2: 4.32484  Sterimol/B3: 4.67569
  Sterimol/B4: 5.23242  Sterimol/L: 21.0704 
 
 Surface and Volume Properties
  Accessible surface: 689.422  Positive charged surface: 528.332  Negative charged surface: 161.09  Volume: 438.375
  Hydrophobic surface: 519.443  Hydrophilic surface: 169.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.