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PUBCHEM-ZINC04532601

 MMsINC code: MMs03130321
Type: Neutral
Formula: C22H30O3
SMILES:   O(C(=O)C)C1CC2CCC3C(CCc4c3cccc4OC)C2(CC1)C
InChI:   InChI=1/C22H30O3/c1-14(23)25-16-11-12-22(2)15(13-16)7-8-18-17-5-4-6-21(24-3)19(17)9-10-20(18)22/h4-6,15-16,18,20H,7-13H2,1-3H3/t15-,16-,18+,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -6.07746  SlogP: 4.87307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830452  Sterimol/B1: 2.66779  Sterimol/B2: 3.55426  Sterimol/B3: 5.30513
  Sterimol/B4: 5.53135  Sterimol/L: 17.8796 
 
 Surface and Volume Properties
  Accessible surface: 589.315  Positive charged surface: 429.026  Negative charged surface: 160.289  Volume: 347.5
  Hydrophobic surface: 532.735  Hydrophilic surface: 56.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.