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IBS-ZINC02139834

 MMsINC code: MMs01794649
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H22N2O5/c24-19(22-13-15-8-10-17(11-9-15)20(25)26)18-7-4-12-23(18)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.96409  SlogP: 3.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416009  Sterimol/B1: 3.15893  Sterimol/B2: 3.50045  Sterimol/B3: 4.00617
  Sterimol/B4: 6.94941  Sterimol/L: 22.1869 
 
 Surface and Volume Properties
  Accessible surface: 694.742  Positive charged surface: 435.119  Negative charged surface: 259.624  Volume: 362.625
  Hydrophobic surface: 526.044  Hydrophilic surface: 168.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01794650
IBS-ZINC02139834