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CHEMBLOCK-ZINC04198907

 MMsINC code: MMs00546584
Type: Neutral
Formula: C25H36O
SMILES:   O=C1C(CCC1C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C25H36O/c26-23-21(24-9-15-3-16(10-24)5-17(4-15)11-24)1-2-22(23)25-12-18-6-19(13-25)8-20(7-18)14-25/h15-22H,1-14H2/t15-,16+,17-,18-,19+,20-,21-,22+,24-,25-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.562 g/mol  logS: -9.30337  SlogP: 6.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167535  Sterimol/B1: 3.05488  Sterimol/B2: 3.20513  Sterimol/B3: 4.83408
  Sterimol/B4: 6.61713  Sterimol/L: 14.1889 
 
 Surface and Volume Properties
  Accessible surface: 538.571  Positive charged surface: 440.901  Negative charged surface: 97.6698  Volume: 364.25
  Hydrophobic surface: 519.722  Hydrophilic surface: 18.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.