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PUBCHEM-ZINC05966756

 MMsINC code: MMs03466534
Type: Ionized
Formula: C18H22NO3+
SMILES:   O1c2c3C45C(C([NH+](CC4)C)Cc3ccc2OC)C(O)C=CC15
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18/h3-6,11-12,14,16,20H,7-9H2,1-2H3/p+1/t11-,12+,14+,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.378 g/mol  logS: -2.35506  SlogP: 0.08397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267216  Sterimol/B1: 2.3246  Sterimol/B2: 3.93994  Sterimol/B3: 4.25179
  Sterimol/B4: 7.57373  Sterimol/L: 13.507 
 
 Surface and Volume Properties
  Accessible surface: 496.648  Positive charged surface: 399.836  Negative charged surface: 96.8123  Volume: 289.375
  Hydrophobic surface: 369.847  Hydrophilic surface: 126.801
 
 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:


MMs03466533
PUBCHEM-ZINC05966756