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PUBCHEM-ZINC06564145

 MMsINC code: MMs03798283
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O=C1N(CCC1NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(C(C)C)C(=O)[O-]
InChI:   InChI=1/C24H26N2O5/c1-14(2)21(23(28)29)26-12-11-20(22(26)27)25-24(30)31-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21H,11-13H2,1-2H3,(H,25,30)(H,28,29)/p-1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -5.49687  SlogP: 1.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423316  Sterimol/B1: 2.4459  Sterimol/B2: 4.15879  Sterimol/B3: 4.79556
  Sterimol/B4: 7.04364  Sterimol/L: 19.0373 
 
 Surface and Volume Properties
  Accessible surface: 687.73  Positive charged surface: 404.654  Negative charged surface: 272.628  Volume: 400.375
  Hydrophobic surface: 533.643  Hydrophilic surface: 154.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03798282
PUBCHEM-ZINC06564145