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MMsINC code: MMs02433213

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4447 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.01111	SlogP: 1.72974	Reactive groups: 0

Topological Properties
Globularity: 0.0344245	Sterimol/B1: 2.37655	Sterimol/B2: 3.368	Sterimol/B3: 3.60696
Sterimol/B4: 6.51488	Sterimol/L: 16.0636

Surface and Volume Properties
Accessible surface: 542.11	Positive charged surface: 396.79	Negative charged surface: 145.321	Volume: 304.5
Hydrophobic surface: 425.907	Hydrophilic surface: 116.203

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:

MMs02433212
NCID-ZINC05049444