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NCID-ZINC05712220

 MMsINC code: MMs02488510
Type: Ionized
Formula: C22H26NO5+
SMILES:   O(C(=O)C)c1c2C3=CC(OC(=O)C)=CCC34C([NH+](CC4)C)Cc2ccc1OC
InChI:   InChI=1/C22H25NO5/c1-13(24)27-16-7-8-22-9-10-23(3)19(22)11-15-5-6-18(26-4)21(28-14(2)25)20(15)17(22)12-16/h5-7,12,19H,8-11H2,1-4H3/p+1/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -3.2429  SlogP: 1.68407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133916  Sterimol/B1: 2.37227  Sterimol/B2: 2.56076  Sterimol/B3: 4.92956
  Sterimol/B4: 11.3254  Sterimol/L: 14.7067 
 
 Surface and Volume Properties
  Accessible surface: 630.262  Positive charged surface: 462.339  Negative charged surface: 167.923  Volume: 372.75
  Hydrophobic surface: 509.668  Hydrophilic surface: 120.594
 
 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:


MMs02488509
NCID-ZINC05712220