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NCID-ZINC04404414

 MMsINC code: MMs02385164
Type: Neutral
Formula: C22H24O6
SMILES:   O1CC2C(Cc3c(cc(OC)c(OC)c3)C2c2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C22H24O6/c1-24-17-6-5-12(8-18(17)25-2)21-14-10-20(27-4)19(26-3)9-13(14)7-15-16(21)11-28-22(15)23/h5-6,8-10,15-16,21H,7,11H2,1-4H3/t15-,16+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.428 g/mol  logS: -3.83758  SlogP: 3.19817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232425  Sterimol/B1: 2.14021  Sterimol/B2: 4.7139  Sterimol/B3: 7.34267
  Sterimol/B4: 8.20299  Sterimol/L: 14.8074 
 
 Surface and Volume Properties
  Accessible surface: 626.448  Positive charged surface: 506.218  Negative charged surface: 120.23  Volume: 362.875
  Hydrophobic surface: 522.937  Hydrophilic surface: 103.511
 
 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.