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PUBCHEM-ZINC06864947

 MMsINC code: MMs03883094
Type: Neutral
Formula: C23H22N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(NC(=O)Cc1c2c(ccc1)cccc2)CO
InChI:   InChI=1/C23H22N2O5/c26-13-19(23(28)24-12-15-8-9-20-21(10-15)30-14-29-20)25-22(27)11-17-6-3-5-16-4-1-2-7-18(16)17/h1-10,19,26H,11-14H2,(H,24,28)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.16339  SlogP: 2.17087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465461  Sterimol/B1: 2.51243  Sterimol/B2: 3.60115  Sterimol/B3: 3.85195
  Sterimol/B4: 8.62734  Sterimol/L: 19.786 
 
 Surface and Volume Properties
  Accessible surface: 700.334  Positive charged surface: 443.194  Negative charged surface: 248.299  Volume: 381.125
  Hydrophobic surface: 528.766  Hydrophilic surface: 171.568
 
 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: no related molecules available.