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IBS-ZINC05270979

 MMsINC code: MMs01936344
Type: Neutral
Formula: C21H21NO7
SMILES:   O1C(Cc2c(ccc(c2)C)C1=O)C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O
InChI:   InChI=1/C21H21NO7/c1-11-5-6-13-12(7-11)8-18(29-21(13)25)19(23)22-15-10-17(27-3)16(26-2)9-14(15)20(24)28-4/h5-7,9-10,18H,8H2,1-4H3,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.399 g/mol  logS: -4.90332  SlogP: 2.51899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685128  Sterimol/B1: 2.46646  Sterimol/B2: 5.80091  Sterimol/B3: 6.90233
  Sterimol/B4: 7.48638  Sterimol/L: 18.8067 
 
 Surface and Volume Properties
  Accessible surface: 668.574  Positive charged surface: 481.749  Negative charged surface: 186.825  Volume: 363.875
  Hydrophobic surface: 535.682  Hydrophilic surface: 132.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.