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PEPTECH-ZINC02385824

 MMsINC code: MMs02616279
Type: Ionized
Formula: C26H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc(ccc1)C)CC(=O)[O-]
InChI:   InChI=1/C26H25NO4/c1-17-7-6-8-18(13-17)14-19(15-25(28)29)27-26(30)31-16-24-22-11-4-2-9-20(22)21-10-3-5-12-23(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)=60.6265 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: 0.102729  Sterimol/B1: 2.35299  Sterimol/B2: 2.49524  Sterimol/B3: 6.2033
  Sterimol/B4: 10.2369  Sterimol/L: 16.6766 
 
 Surface and Volume Properties
  Accessible surface: 727.537  Positive charged surface: 393.457  Negative charged surface: 323.772  Volume: 408.625
  Hydrophobic surface: 602.656  Hydrophilic surface: 124.881
 
 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:


MMs02616278
PEPTECH-ZINC02385824