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PEPTECH-ZINC02529281

 MMsINC code: MMs02616648
Type: Ionized
Formula: C24H21N2O5-
SMILES:   O(C)c1ncc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C24H22N2O5/c1-30-22-11-10-15(13-25-22)21(12-23(27)28)26-24(29)31-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21H,12,14H2,1H3,(H,26,29)(H,27,28)/p-1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.441 g/mol  logS: -5.10225  SlogP: 2.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107938  Sterimol/B1: 2.18498  Sterimol/B2: 4.20788  Sterimol/B3: 6.76727
  Sterimol/B4: 8.24244  Sterimol/L: 19.0719 
 
 Surface and Volume Properties
  Accessible surface: 710.18  Positive charged surface: 412.12  Negative charged surface: 287.945  Volume: 395.5
  Hydrophobic surface: 554.02  Hydrophilic surface: 156.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02616647
PEPTECH-ZINC02529281