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CHEMBLOCK-ZINC04367882

 MMsINC code: MMs00549551
Type: Neutral
Formula: C27H38O2
SMILES:   O=C1CCC2(C3C(C4CC5CC(C)=C(CC5(C(=O)C)C4(CC3)C)C)CCC2=C1)C
InChI:   InChI=1/C27H38O2/c1-16-12-20-14-24-22-7-6-19-13-21(29)8-10-25(19,4)23(22)9-11-26(24,5)27(20,18(3)28)15-17(16)2/h13,20,22-24H,6-12,14-15H2,1-5H3/t20-,22-,23+,24-,25+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.599 g/mol  logS: -7.15747  SlogP: 6.45  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204481  Sterimol/B1: 2.06673  Sterimol/B2: 4.35518  Sterimol/B3: 4.54558
  Sterimol/B4: 8.05332  Sterimol/L: 14.6277 
 
 Surface and Volume Properties
  Accessible surface: 606.037  Positive charged surface: 411.052  Negative charged surface: 194.985  Volume: 407.25
  Hydrophobic surface: 511.177  Hydrophilic surface: 94.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.