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PUBCHEM-ZINC04102369

 MMsINC code: MMs03091836
Type: Ionized
Formula: C17H20NO4+
SMILES:   O1c2c(OC1)cc1c(C[NH+]3C4CC(O)C=CC14CC3)c2OC
InChI:   InChI=1/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/p+1/t10-,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -2.17491  SlogP: 0.4197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151961  Sterimol/B1: 2.51504  Sterimol/B2: 3.35141  Sterimol/B3: 4.9679
  Sterimol/B4: 6.46584  Sterimol/L: 12.9948 
 
 Surface and Volume Properties
  Accessible surface: 501.552  Positive charged surface: 420.043  Negative charged surface: 81.5092  Volume: 281.75
  Hydrophobic surface: 368.171  Hydrophilic surface: 133.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03091835
PUBCHEM-ZINC04102369