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NCID-ZINC05395974

 MMsINC code: MMs02459335
Type: Neutral
Formula: C22H22O7
SMILES:   O1CC2C(Cc3c(C2c2cc4OCOc4cc2)c(OC)c(OC)c(OC)c3)C1=O
InChI:   InChI=1/C22H22O7/c1-24-17-8-12-6-13-14(9-27-22(13)23)18(19(12)21(26-3)20(17)25-2)11-4-5-15-16(7-11)29-10-28-15/h4-5,7-8,13-14,18H,6,9-10H2,1-3H3/t13-,14+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.411 g/mol  logS: -3.7423  SlogP: 2.91827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168697  Sterimol/B1: 3.56001  Sterimol/B2: 5.05206  Sterimol/B3: 5.24347
  Sterimol/B4: 8.29088  Sterimol/L: 15.7285 
 
 Surface and Volume Properties
  Accessible surface: 597.855  Positive charged surface: 457.981  Negative charged surface: 139.874  Volume: 358.875
  Hydrophobic surface: 456.994  Hydrophilic surface: 140.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.