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IBS-ZINC05050105

 MMsINC code: MMs01918204
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(C)c1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O5/c1-24(2)11-12-25-20(15-7-5-9-17(13-15)29-3)19(22(27)23(25)28)21(26)16-8-6-10-18(14-16)30-4/h5-10,13-14,20,26H,11-12H2,1-4H3/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.86125  SlogP: 2.7826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071173  Sterimol/B1: 2.42009  Sterimol/B2: 3.35908  Sterimol/B3: 5.20785
  Sterimol/B4: 8.97903  Sterimol/L: 17.3132 
 
 Surface and Volume Properties
  Accessible surface: 674.81  Positive charged surface: 514.073  Negative charged surface: 160.737  Volume: 396.625
  Hydrophobic surface: 558.496  Hydrophilic surface: 116.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01918200
IBS-ZINC05050105