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PUBCHEM-ZINC06018878

 MMsINC code: MMs03494424
Type: Ionized
Formula: C23H26NO4+
SMILES:   O(C)c1cc2c3c(C[NH+]4C(CCC4)C3O)c3c(cc(OC)cc3)c2cc1OC
InChI:   InChI=1/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/p+1/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -5.61108  SlogP: 2.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324244  Sterimol/B1: 1.98262  Sterimol/B2: 2.90099  Sterimol/B3: 3.14639
  Sterimol/B4: 12.6806  Sterimol/L: 15.1049 
 
 Surface and Volume Properties
  Accessible surface: 635.22  Positive charged surface: 495.845  Negative charged surface: 116.115  Volume: 371.875
  Hydrophobic surface: 562.504  Hydrophilic surface: 72.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03494423
PUBCHEM-ZINC06018878