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IBS-ZINC04907672

 MMsINC code: MMs01907324
Type: Ionized
Formula: C28H32NO3+
SMILES:   O(C)c1ccc(cc1)C(OC(=O)c1ccccc1)C(C[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C28H31NO3/c1-31-25-17-15-23(16-18-25)27(32-28(30)24-13-7-3-8-14-24)26(22-11-5-2-6-12-22)21-29-19-9-4-10-20-29/h2-3,5-8,11-18,26-27H,4,9-10,19-21H2,1H3/p+1/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.568 g/mol  logS: -5.91647  SlogP: 4.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172423  Sterimol/B1: 2.55151  Sterimol/B2: 3.5953  Sterimol/B3: 5.08163
  Sterimol/B4: 13.6454  Sterimol/L: 16.791 
 
 Surface and Volume Properties
  Accessible surface: 747.395  Positive charged surface: 516.607  Negative charged surface: 230.788  Volume: 449.5
  Hydrophobic surface: 702.058  Hydrophilic surface: 45.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01907323
IBS-ZINC04907672