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PEPTECH-ZINC02585875

 MMsINC code: MMs02616891
Type: Neutral
Formula: C26H25NO6
SMILES:   O(C)c1c(cccc1OC)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C26H25NO6/c1-31-23-13-7-12-20(25(23)32-2)22(14-24(28)29)27-26(30)33-15-21-18-10-5-3-8-16(18)17-9-4-6-11-19(17)21/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.487 g/mol  logS: -5.83906  SlogP: 4.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184223  Sterimol/B1: 2.33958  Sterimol/B2: 3.05734  Sterimol/B3: 6.9415
  Sterimol/B4: 9.36854  Sterimol/L: 17.5343 
 
 Surface and Volume Properties
  Accessible surface: 748.956  Positive charged surface: 476.764  Negative charged surface: 261.582  Volume: 422.375
  Hydrophobic surface: 617.352  Hydrophilic surface: 131.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02616892
PEPTECH-ZINC02585875