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PUBCHEM-ZINC05729919

 MMsINC code: MMs03362048
Type: Ionized
Formula: C22H24NO3+
SMILES:   O1C=2C(C=CC(=O)C=2C[NH+]2CCCCC2C)=C(O)C(=C1)c1ccccc1
InChI:   InChI=1/C22H23NO3/c1-15-7-5-6-12-23(15)13-18-20(24)11-10-17-21(25)19(14-26-22(17)18)16-8-3-2-4-9-16/h2-4,8-11,14-15,25H,5-7,12-13H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.438 g/mol  logS: -4.84183  SlogP: 2.7201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0962213  Sterimol/B1: 2.27417  Sterimol/B2: 4.20818  Sterimol/B3: 5.31198
  Sterimol/B4: 6.5361  Sterimol/L: 17.75 
 
 Surface and Volume Properties
  Accessible surface: 612.423  Positive charged surface: 398.346  Negative charged surface: 208.886  Volume: 350.875
  Hydrophobic surface: 533.847  Hydrophilic surface: 78.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03362047
PUBCHEM-ZINC05729919