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PEPTECH-ZINC02385828

 MMsINC code: MMs02616284
Type: Ionized
Formula: C26H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C26H25NO4/c1-17-10-12-18(13-11-17)14-19(15-25(28)29)27-26(30)31-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.481 g/mol  logS: -6.53414  SlogP: 3.58479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848731  Sterimol/B1: 2.30419  Sterimol/B2: 3.16262  Sterimol/B3: 4.5841
  Sterimol/B4: 10.0393  Sterimol/L: 17.2018 
 
 Surface and Volume Properties
  Accessible surface: 657.938  Positive charged surface: 367.516  Negative charged surface: 280.605  Volume: 412.25
  Hydrophobic surface: 524.465  Hydrophilic surface: 133.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02616283
PEPTECH-ZINC02385828