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PEPTECH-ZINC02389070

 MMsINC code: MMs02616504
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C25H23NO4/c1-16-7-6-8-17(13-16)23(14-24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.21222  SlogP: 5.14502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507344  Sterimol/B1: 2.45342  Sterimol/B2: 4.83963  Sterimol/B3: 5.66007
  Sterimol/B4: 7.12525  Sterimol/L: 18.6514 
 
 Surface and Volume Properties
  Accessible surface: 695.141  Positive charged surface: 400.827  Negative charged surface: 283.891  Volume: 389.5
  Hydrophobic surface: 569.503  Hydrophilic surface: 125.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02616505
PEPTECH-ZINC02389070