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CHEMBRIDGE-ZINC04915955

 MMsINC code: MMs00811384
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c25-20(15-29-17-10-5-2-6-11-17)24-13-7-12-19(24)21(26)23-18(22(27)28)14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,23,26)(H,27,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.052  SlogP: 1.86847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424134  Sterimol/B1: 3.16757  Sterimol/B2: 4.38002  Sterimol/B3: 4.53755
  Sterimol/B4: 7.59927  Sterimol/L: 19.1172 
 
 Surface and Volume Properties
  Accessible surface: 673.624  Positive charged surface: 421.888  Negative charged surface: 251.736  Volume: 376.75
  Hydrophobic surface: 543.686  Hydrophilic surface: 129.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00811385
CHEMBRIDGE-ZINC04915955