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PEPTECH-ZINC02585871

 MMsINC code: MMs02616885
Type: Neutral
Formula: C24H21NO5
SMILES:   Oc1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H21NO5/c26-16-7-5-6-15(12-16)22(13-23(27)28)25-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -5.37635  SlogP: 4.5422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161478  Sterimol/B1: 3.73915  Sterimol/B2: 4.73368  Sterimol/B3: 6.13066
  Sterimol/B4: 6.49557  Sterimol/L: 15.6635 
 
 Surface and Volume Properties
  Accessible surface: 682.726  Positive charged surface: 392.067  Negative charged surface: 281.234  Volume: 378.25
  Hydrophobic surface: 500.822  Hydrophilic surface: 181.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02616886
PEPTECH-ZINC02585871