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PUBCHEM-ZINC03132630

MMsINC code: MMs02999179

Type: Neutral
Formula: C21H26O
SMILES:   O=Cc1c(CCc2c(cc(cc2C)C)C)c(cc(C)c1C)C
InChI:   InChI=1/C21H26O/c1-13-9-15(3)19(16(4)10-13)7-8-20-17(5)11-14(2)18(6)21(20)12-22/h9-12H,7-8H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.438 g/mol  logS: -6.72581  SlogP: 5.13476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0321407  Sterimol/B1: 2.63887  Sterimol/B2: 3.01903  Sterimol/B3: 4.61609
  Sterimol/B4: 5.36668  Sterimol/L: 16.1383 
 
 Surface and Volume Properties
  Accessible surface: 541.062  Positive charged surface: 330.324  Negative charged surface: 210.737  Volume: 322.875
  Hydrophobic surface: 502.399  Hydrophilic surface: 38.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.