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PUBCHEM-ZINC01542891

 MMsINC code: MMs02814081
Type: Ionized
Formula: C20H28NO4+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)COc1cc(ccc1)C
InChI:   InChI=1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.447 g/mol  logS: -3.37932  SlogP: 1.55799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416105  Sterimol/B1: 2.60978  Sterimol/B2: 4.2643  Sterimol/B3: 5.31727
  Sterimol/B4: 5.70086  Sterimol/L: 22.7698 
 
 Surface and Volume Properties
  Accessible surface: 696.315  Positive charged surface: 534.043  Negative charged surface: 162.272  Volume: 360
  Hydrophobic surface: 615.993  Hydrophilic surface: 80.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02814080
PUBCHEM-ZINC01542891