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PUBCHEM-ZINC05498040

 MMsINC code: MMs03287303
Type: Ionized
Formula: C22H30NO3+
SMILES:   O(CC(O)CC[NH2+]C(Cc1ccccc1)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C22H29NO3/c1-3-22(25)19-9-11-21(12-10-19)26-16-20(24)13-14-23-17(2)15-18-7-5-4-6-8-18/h4-12,17,20,23-24H,3,13-16H2,1-2H3/p+1/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -3.84766  SlogP: 2.60367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409632  Sterimol/B1: 2.86322  Sterimol/B2: 4.66502  Sterimol/B3: 4.94199
  Sterimol/B4: 6.34539  Sterimol/L: 20.3555 
 
 Surface and Volume Properties
  Accessible surface: 701.803  Positive charged surface: 475.194  Negative charged surface: 226.609  Volume: 382.25
  Hydrophobic surface: 577.98  Hydrophilic surface: 123.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03287302
PUBCHEM-ZINC05498040