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NCID-ZINC04782958

 MMsINC code: MMs02405419
Type: Neutral
Formula: C22H26O5
SMILES:   O1CC2C(Cc3c(cc(OC)c(OC)c3)C2c2cc(OC)c(OC)cc2)C1
InChI:   InChI=1/C22H26O5/c1-23-18-6-5-13(8-19(18)24-2)22-16-10-21(26-4)20(25-3)9-14(16)7-15-11-27-12-17(15)22/h5-6,8-10,15,17,22H,7,11-12H2,1-4H3/t15-,17+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.445 g/mol  logS: -3.8919  SlogP: 3.67157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221347  Sterimol/B1: 4.03921  Sterimol/B2: 5.83694  Sterimol/B3: 5.83897
  Sterimol/B4: 7.18023  Sterimol/L: 15.7146 
 
 Surface and Volume Properties
  Accessible surface: 608.378  Positive charged surface: 515.784  Negative charged surface: 92.5935  Volume: 359.25
  Hydrophobic surface: 558.109  Hydrophilic surface: 50.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.