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CHEMDIV-ZINC04095389

 MMsINC code: MMs00925718
Type: Tautomer
Formula: C21H21NO5
SMILES:   O(CC)c1ccc(cc1)C\1N(CCO)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H21NO5/c1-2-27-16-10-8-14(9-11-16)18-17(19(24)15-6-4-3-5-7-15)20(25)21(26)22(18)12-13-23/h3-11,18,23-24H,2,12-13H2,1H3/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.03765  SlogP: 2.5948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234781  Sterimol/B1: 3.52075  Sterimol/B2: 4.13017  Sterimol/B3: 5.1227
  Sterimol/B4: 7.8619  Sterimol/L: 14.8632 
 
 Surface and Volume Properties
  Accessible surface: 601.858  Positive charged surface: 397.436  Negative charged surface: 204.421  Volume: 347.25
  Hydrophobic surface: 412.067  Hydrophilic surface: 189.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00925715
CHEMDIV-ZINC04095389