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CHEMBRIDGE-ZINC02274291

 MMsINC code: MMs00705813
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.89 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: 0.0577551  Sterimol/B1: 3.31077  Sterimol/B2: 3.66323  Sterimol/B3: 6.56563
  Sterimol/B4: 7.28817  Sterimol/L: 15.4076 
 
 Surface and Volume Properties
  Accessible surface: 654.496  Positive charged surface: 398.718  Negative charged surface: 255.778  Volume: 359.375
  Hydrophobic surface: 409.799  Hydrophilic surface: 244.697
 
 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


MMs00705814
CHEMBRIDGE-ZINC02274291