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PUBCHEM-ZINC04102202

 MMsINC code: MMs03091688
Type: Ionized
Formula: C18H22NO3+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(O)cc3)C=CC2OC
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -1.96806  SlogP: 0.43507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242255  Sterimol/B1: 3.0864  Sterimol/B2: 4.06212  Sterimol/B3: 4.21235
  Sterimol/B4: 6.92839  Sterimol/L: 13.5151 
 
 Surface and Volume Properties
  Accessible surface: 494.302  Positive charged surface: 399.144  Negative charged surface: 95.1582  Volume: 291.625
  Hydrophobic surface: 382.268  Hydrophilic surface: 112.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03091687
PUBCHEM-ZINC04102202