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CHEMBLOCK-ZINC00710651

 MMsINC code: MMs00507311
Type: Tautomer
Formula: C19H22O7
SMILES:   O(C)c1ccc(cc1)C1C(C(OCC)=O)C(=O)C=C(O)C1C(OCC)=O
InChI:   InChI=1/C19H22O7/c1-4-25-18(22)16-13(20)10-14(21)17(19(23)26-5-2)15(16)11-6-8-12(24-3)9-7-11/h6-10,15-17,20H,4-5H2,1-3H3/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.378 g/mol  logS: -2.98866  SlogP: 2.162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126415  Sterimol/B1: 2.02361  Sterimol/B2: 3.13098  Sterimol/B3: 4.84407
  Sterimol/B4: 11.519  Sterimol/L: 16.1292 
 
 Surface and Volume Properties
  Accessible surface: 611.886  Positive charged surface: 430.281  Negative charged surface: 181.604  Volume: 331.25
  Hydrophobic surface: 441.05  Hydrophilic surface: 170.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00507309
CHEMBLOCK-ZINC00710651