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IBS-ZINC02274292

 MMsINC code: MMs01821226
Type: Neutral
Formula: C21H18N2O7
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)\C=C/1\C(=O)N(c2ccc(OC)cc2)C(=O)NC\1=
O
InChI:   InChI=1/C21H18N2O7/c1-12(20(26)27)30-16-7-3-13(4-8-16)11-17-18(24)22-21(28)23(19(17)25)14-5-9-15(29-2)10-6-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b17-11+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -4.95278  SlogP: 2.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318455  Sterimol/B1: 2.19162  Sterimol/B2: 3.59611  Sterimol/B3: 3.93172
  Sterimol/B4: 6.12338  Sterimol/L: 22.2525 
 
 Surface and Volume Properties
  Accessible surface: 667.581  Positive charged surface: 404.046  Negative charged surface: 263.534  Volume: 357.25
  Hydrophobic surface: 415.317  Hydrophilic surface: 252.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs01821227
IBS-ZINC02274292