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IFLAB-ZINC00629660

 MMsINC code: MMs01979443
Type: Ionized
Formula: C22H26NO3+
SMILES:   O1c2c(-c3c(cccc3)C1=O)c(cc(O)c2C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C22H25NO3/c1-3-15-8-6-7-11-23(15)13-18-19(24)12-14(2)20-16-9-4-5-10-17(16)22(25)26-21(18)20/h4-5,9-10,12,15,24H,3,6-8,11,13H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -5.93372  SlogP: 3.51402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122234  Sterimol/B1: 2.57139  Sterimol/B2: 4.26715  Sterimol/B3: 6.22502
  Sterimol/B4: 7.05134  Sterimol/L: 16.1605 
 
 Surface and Volume Properties
  Accessible surface: 609.14  Positive charged surface: 419.409  Negative charged surface: 179.903  Volume: 354.875
  Hydrophobic surface: 501.907  Hydrophilic surface: 107.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01979442
IFLAB-ZINC00629660