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CHEMBLOCK-ZINC03622528

 MMsINC code: MMs00538275
Type: Neutral
Formula: C22H22O7
SMILES:   O1C(=O)C(=Cc2oc(cc2)-c2cc(ccc2C)C(O)=O)C(OC1(CCCC)C)=O
InChI:   InChI=1/C22H22O7/c1-4-5-10-22(3)28-20(25)17(21(26)29-22)12-15-8-9-18(27-15)16-11-14(19(23)24)7-6-13(16)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24)/b17-12-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.411 g/mol  logS: -7.37169  SlogP: 4.34302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148055  Sterimol/B1: 2.36249  Sterimol/B2: 2.85861  Sterimol/B3: 6.01747
  Sterimol/B4: 8.90332  Sterimol/L: 16.3495 
 
 Surface and Volume Properties
  Accessible surface: 664.235  Positive charged surface: 402.095  Negative charged surface: 262.14  Volume: 370.25
  Hydrophobic surface: 460.192  Hydrophilic surface: 204.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00538276
CHEMBLOCK-ZINC03622528