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PUBCHEM-ZINC05599928

 MMsINC code: MMs03320065
Type: Ionized
Formula: C17H20NO4+
SMILES:   O1C2C34CC[NH+](C(Cc5c3c1c(O)cc5)C4(O)C=CC2O)C
InChI:   InChI=1/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-5,11-12,15,19-21H,6-8H2,1H3/p+1/t11-,12+,15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -1.66386  SlogP: -1.10413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321229  Sterimol/B1: 4.13333  Sterimol/B2: 4.13621  Sterimol/B3: 4.78565
  Sterimol/B4: 5.36581  Sterimol/L: 11.6525 
 
 Surface and Volume Properties
  Accessible surface: 462.807  Positive charged surface: 349.774  Negative charged surface: 113.033  Volume: 277.125
  Hydrophobic surface: 291.426  Hydrophilic surface: 171.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03320064
PUBCHEM-ZINC05599928