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OTAVA-ZINC01933165

 MMsINC code: MMs02569209
Type: Neutral
Formula: C23H26NO4+
SMILES:   [o+]1c2c(cccc2)c(N2CC(OC(C2)C)C)cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H26NO4/c1-15-13-24(14-16(2)27-15)19-12-22(28-20-8-6-5-7-18(19)20)17-9-10-21(25-3)23(11-17)26-4/h5-12,15-16H,13-14H2,1-4H3/q+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -6.47371  SlogP: 5.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742831  Sterimol/B1: 2.35941  Sterimol/B2: 4.92371  Sterimol/B3: 6.00954
  Sterimol/B4: 7.75338  Sterimol/L: 16.06 
 
 Surface and Volume Properties
  Accessible surface: 661.757  Positive charged surface: 472.901  Negative charged surface: 178.309  Volume: 375.75
  Hydrophobic surface: 567.291  Hydrophilic surface: 94.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.