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PUBCHEM-ZINC02010651

 MMsINC code: MMs02848825
Type: Neutral
Formula: C20H24NO4+
SMILES:   O(C)c1ccc2c(C[N+]3(C(C2)c2cc(OC)c(O)cc2CC3)C)c1O
InChI:   InChI=1/C20H23NO4/c1-21-7-6-13-9-17(22)19(25-3)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.415 g/mol  logS: -2.63845  SlogP: 3.27694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550328  Sterimol/B1: 1.969  Sterimol/B2: 3.4531  Sterimol/B3: 4.58209
  Sterimol/B4: 7.68185  Sterimol/L: 16.9431 
 
 Surface and Volume Properties
  Accessible surface: 563.632  Positive charged surface: 450.235  Negative charged surface: 113.398  Volume: 326.5
  Hydrophobic surface: 435.746  Hydrophilic surface: 127.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.