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NCID-ZINC01616169

 MMsINC code: MMs02265724
Type: Ionized
Formula: C18H20NO5+
SMILES:   O1c2c(OC1)cc1c(C3C4[NH+](CCC4=CC(O)C3OC(=O)C)C1)c2
InChI:   InChI=1/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/p+1/t13-,16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.36 g/mol  logS: -2.15347  SlogP: 0.1687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169535  Sterimol/B1: 2.18349  Sterimol/B2: 2.5761  Sterimol/B3: 6.06612
  Sterimol/B4: 9.27048  Sterimol/L: 13.4705 
 
 Surface and Volume Properties
  Accessible surface: 538.922  Positive charged surface: 383.993  Negative charged surface: 154.928  Volume: 301.5
  Hydrophobic surface: 367.004  Hydrophilic surface: 171.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02265723
NCID-ZINC01616169