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NCID-ZINC05028653

 MMsINC code: MMs02429700
Type: Neutral
Formula: C22H24N2O7
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(OC)=O)C(O)=O
InChI:   InChI=1/C22H24N2O7/c1-30-19(25)13-18(21(27)28)23-20(26)17(12-15-8-4-2-5-9-15)24-22(29)31-14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,23,26)(H,24,29)(H,27,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.441 g/mol  logS: -3.8957  SlogP: 1.92297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140079  Sterimol/B1: 2.06958  Sterimol/B2: 4.19937  Sterimol/B3: 7.65412
  Sterimol/B4: 8.83957  Sterimol/L: 18.2862 
 
 Surface and Volume Properties
  Accessible surface: 715.444  Positive charged surface: 452.542  Negative charged surface: 262.901  Volume: 396.875
  Hydrophobic surface: 523.727  Hydrophilic surface: 191.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02429701
NCID-ZINC05028653