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NCID-ZINC01642512

 MMsINC code: MMs02284321
Type: Neutral
Formula: C27H22O5
SMILES:   O1C2C(c3cc(O)c4c(c13)cccc4OCc1ccccc1)COc1cc(OC)ccc12
InChI:   InChI=1/C27H22O5/c1-29-17-10-11-18-24(12-17)31-15-21-20-13-22(28)25-19(27(20)32-26(18)21)8-5-9-23(25)30-14-16-6-3-2-4-7-16/h2-13,21,26,28H,14-15H2,1H3/t21-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.468 g/mol  logS: -6.8454  SlogP: 6.1046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031728  Sterimol/B1: 3.20173  Sterimol/B2: 4.31183  Sterimol/B3: 4.7718
  Sterimol/B4: 5.56757  Sterimol/L: 22.4208 
 
 Surface and Volume Properties
  Accessible surface: 701.646  Positive charged surface: 459.096  Negative charged surface: 233.479  Volume: 401.125
  Hydrophobic surface: 638.415  Hydrophilic surface: 63.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.