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NCID-ZINC01610065

 MMsINC code: MMs02260970
Type: Ionized
Formula: C18H20NO4+
SMILES:   O1c2c(CC3[NH+](CCc4c3c1c(O)cc4)C)ccc(OC)c2O
InChI:   InChI=1/C18H19NO4/c1-19-8-7-10-3-5-13(20)18-15(10)12(19)9-11-4-6-14(22-2)16(21)17(11)23-18/h3-6,12,20-21H,7-9H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -2.70887  SlogP: 1.66214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752491  Sterimol/B1: 2.19082  Sterimol/B2: 2.52387  Sterimol/B3: 4.30063
  Sterimol/B4: 8.6752  Sterimol/L: 14.908 
 
 Surface and Volume Properties
  Accessible surface: 518.082  Positive charged surface: 393.095  Negative charged surface: 124.987  Volume: 298.625
  Hydrophobic surface: 421.488  Hydrophilic surface: 96.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02260969
NCID-ZINC01610065