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NCID-ZINC01713143

 MMsINC code: MMs02339719
Type: Ionized
Formula: C19H20NO4+
SMILES:   O1c2c(OC1)cc1CC[NH+]3C(Cc4c(C3)c(OC)c(O)cc4)c1c2
InChI:   InChI=1/C19H19NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -3.01111  SlogP: 1.72974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517711  Sterimol/B1: 2.17342  Sterimol/B2: 3.59205  Sterimol/B3: 4.58928
  Sterimol/B4: 6.1361  Sterimol/L: 15.9615 
 
 Surface and Volume Properties
  Accessible surface: 542.196  Positive charged surface: 395.013  Negative charged surface: 147.183  Volume: 307.625
  Hydrophobic surface: 425.544  Hydrophilic surface: 116.652
 
 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:


MMs02339718
NCID-ZINC01713143