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CHEMBRIDGE-ZINC00952281

 MMsINC code: MMs00648026
Type: Neutral
Formula: C23H22O5
SMILES:   O1c2c(C3=C(CCC3)C1=O)ccc(OC(C(OCc1ccccc1)=O)C)c2C
InChI:   InChI=1/C23H22O5/c1-14-20(27-15(2)22(24)26-13-16-7-4-3-5-8-16)12-11-18-17-9-6-10-19(17)23(25)28-21(14)18/h3-5,7-8,11-12,15H,6,9-10,13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.424 g/mol  logS: -6.24566  SlogP: 4.62862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042614  Sterimol/B1: 2.04552  Sterimol/B2: 3.51863  Sterimol/B3: 4.38017
  Sterimol/B4: 7.54262  Sterimol/L: 19.8262 
 
 Surface and Volume Properties
  Accessible surface: 669.304  Positive charged surface: 417.355  Negative charged surface: 251.949  Volume: 361.375
  Hydrophobic surface: 553.836  Hydrophilic surface: 115.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.