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PUBCHEM-ZINC05822319

 MMsINC code: MMs03401286
Type: Neutral
Formula: C21H18N2O5
SMILES:   O=C\1N(c2ccc(cc2)C(C)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H18N2O5/c1-12(2)14-7-9-16(10-8-14)23-19(25)17(18(24)22-21(23)28)11-13-3-5-15(6-4-13)20(26)27/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b17-11-

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Potential Energy
Epot(MMFF94)=84.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -6.00273  SlogP: 3.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790486  Sterimol/B1: 2.58969  Sterimol/B2: 4.51829  Sterimol/B3: 6.02216
  Sterimol/B4: 7.23957  Sterimol/L: 15.0204 
 
 Surface and Volume Properties
  Accessible surface: 622.289  Positive charged surface: 366.029  Negative charged surface: 256.26  Volume: 344.875
  Hydrophobic surface: 364.327  Hydrophilic surface: 257.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03401287
PUBCHEM-ZINC05822319