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PEPTECH-ZINC04240323

 MMsINC code: MMs02617010
Type: Ionized
Formula: C24H28NO5-
SMILES:   O(C(C)(C)C)C(C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-])C
InChI:   InChI=1/C24H29NO5/c1-15(30-24(2,3)4)21(13-22(26)27)25-23(28)29-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,20-21H,13-14H2,1-4H3,(H,25,28)(H,26,27)/p-1/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -5.68233  SlogP: 3.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328996  Sterimol/B1: 3.39187  Sterimol/B2: 3.41299  Sterimol/B3: 3.86157
  Sterimol/B4: 7.78187  Sterimol/L: 19.0103 
 
 Surface and Volume Properties
  Accessible surface: 691.017  Positive charged surface: 402.805  Negative charged surface: 279.321  Volume: 410.5
  Hydrophobic surface: 530.146  Hydrophilic surface: 160.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02617009
PEPTECH-ZINC04240323