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CHEMBLOCK-ZINC04525272

 MMsINC code: MMs00555213
Type: Neutral
Formula: C20H21NO6
SMILES:   O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccccc1C(CC)C
InChI:   InChI=1/C20H21NO6/c1-3-12(2)16-6-4-5-7-17(16)27-11-18(22)21-15-9-13(19(23)24)8-14(10-15)20(25)26/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -5.07662  SlogP: 3.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417571  Sterimol/B1: 2.33162  Sterimol/B2: 2.94215  Sterimol/B3: 4.20188
  Sterimol/B4: 8.94971  Sterimol/L: 17.8146 
 
 Surface and Volume Properties
  Accessible surface: 648.578  Positive charged surface: 394.128  Negative charged surface: 254.449  Volume: 347
  Hydrophobic surface: 368.209  Hydrophilic surface: 280.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00555214
CHEMBLOCK-ZINC04525272