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CHEMDIV-ZINC00018473

 MMsINC code: MMs00829218
Type: Ionized
Formula: C17H22NO3+
SMILES:   O1c2c3C4(C1CC(O)C=C4)CC[NH+](Cc3ccc2OC)C
InChI:   InChI=1/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -2.27019  SlogP: 0.6996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143154  Sterimol/B1: 2.10579  Sterimol/B2: 2.82026  Sterimol/B3: 4.0115
  Sterimol/B4: 9.40774  Sterimol/L: 13.073 
 
 Surface and Volume Properties
  Accessible surface: 502.644  Positive charged surface: 406.785  Negative charged surface: 95.8595  Volume: 285
  Hydrophobic surface: 378.273  Hydrophilic surface: 124.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00829217
CHEMDIV-ZINC00018473