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ASINEX-ZINC04029290

 MMsINC code: MMs00297470
Type: Ionized
Formula: C18H24NO4+
SMILES:   O1c2cc(ccc2OC1)C(OCC1C2[NH+](CCC1)CCCC2)=O
InChI:   InChI=1/C18H23NO4/c20-18(13-6-7-16-17(10-13)23-12-22-16)21-11-14-4-3-9-19-8-2-1-5-15(14)19/h6-7,10,14-15H,1-5,8-9,11-12H2/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -2.97807  SlogP: 1.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655114  Sterimol/B1: 2.63403  Sterimol/B2: 4.26235  Sterimol/B3: 4.29575
  Sterimol/B4: 4.73841  Sterimol/L: 17.5661 
 
 Surface and Volume Properties
  Accessible surface: 561.054  Positive charged surface: 422.653  Negative charged surface: 138.4  Volume: 311.5
  Hydrophobic surface: 453.619  Hydrophilic surface: 107.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00297469
ASINEX-ZINC04029290