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ENAMINE-ZINC02113889

 MMsINC code: MMs01248043
Type: Ionized
Formula: C17H22NO4+
SMILES:   O1C(C[NH+](CC1C)CC1=CC(Oc2c1ccc(OC)c2)=O)C
InChI:   InChI=1/C17H21NO4/c1-11-8-18(9-12(2)21-11)10-13-6-17(19)22-16-7-14(20-3)4-5-15(13)16/h4-7,11-12H,8-10H2,1-3H3/p+1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.366 g/mol  logS: -3.65037  SlogP: 0.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154372  Sterimol/B1: 2.54479  Sterimol/B2: 2.95005  Sterimol/B3: 5.46171
  Sterimol/B4: 8.75198  Sterimol/L: 14.5835 
 
 Surface and Volume Properties
  Accessible surface: 545.701  Positive charged surface: 395.412  Negative charged surface: 150.289  Volume: 300.5
  Hydrophobic surface: 409.724  Hydrophilic surface: 135.977
 
 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:


MMs01248042
ENAMINE-ZINC02113889