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IBS-ZINC02139931

 MMsINC code: MMs01794697
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C21H22N2O5/c24-19(22-18(20(25)26)16-10-5-2-6-11-16)17-12-7-13-23(17)21(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,22,24)(H,25,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.99053  SlogP: 3.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542536  Sterimol/B1: 3.185  Sterimol/B2: 4.01277  Sterimol/B3: 4.68466
  Sterimol/B4: 6.52533  Sterimol/L: 20.3299 
 
 Surface and Volume Properties
  Accessible surface: 678.403  Positive charged surface: 418.953  Negative charged surface: 259.45  Volume: 361.875
  Hydrophobic surface: 551.031  Hydrophilic surface: 127.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01794698
IBS-ZINC02139931