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PEPTECH-ZINC02385819

 MMsINC code: MMs02616273
Type: Neutral
Formula: C26H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1C)CC(O)=O
InChI:   InChI=1/C26H25NO4/c1-17-8-2-3-9-18(17)14-19(15-25(28)29)27-26(30)31-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.27369  SlogP: 4.91949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133062  Sterimol/B1: 3.25551  Sterimol/B2: 4.52559  Sterimol/B3: 6.09079
  Sterimol/B4: 6.73436  Sterimol/L: 16.5545 
 
 Surface and Volume Properties
  Accessible surface: 702.716  Positive charged surface: 405.244  Negative charged surface: 288.752  Volume: 409.125
  Hydrophobic surface: 587.531  Hydrophilic surface: 115.185
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02616274
PEPTECH-ZINC02385819