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PUBCHEM-ZINC05509049

 MMsINC code: MMs03291132
Type: Ionized
Formula: C21H20NO5+
SMILES:   O1c2cc(OC)c(c3c2c2c(c4OCOc4cc2cc3)C1=O)CC[NH+](C)C
InChI:   InChI=1/C21H19NO5/c1-22(2)7-6-12-13-5-4-11-8-16-20(26-10-25-16)19-17(11)18(13)15(27-21(19)23)9-14(12)24-3/h4-5,8-9H,6-7,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.393 g/mol  logS: -5.93495  SlogP: 1.94987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410209  Sterimol/B1: 2.3369  Sterimol/B2: 2.46443  Sterimol/B3: 4.42089
  Sterimol/B4: 8.14055  Sterimol/L: 17.1311 
 
 Surface and Volume Properties
  Accessible surface: 591.573  Positive charged surface: 443.223  Negative charged surface: 126.929  Volume: 340.625
  Hydrophobic surface: 429.444  Hydrophilic surface: 162.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03291131
PUBCHEM-ZINC05509049