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MMsINC code: MMs03224052

Type: Ionized
Formula: C₁₉H₂₄NO₄+

SMILES:

O(C)c1cc(ccc1OC)CC1[NH+](CCc2c1cc(O)c(O)c2)C

InChI:

InChI=1/C19H23NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2457 kcal/mol

Physical Properties
Molecular Weight: 330.404 g/mol	logS: -2.62204	SlogP: 1.56504	Reactive groups: 0

Topological Properties
Globularity: 0.218484	Sterimol/B1: 2.15051	Sterimol/B2: 4.18432	Sterimol/B3: 4.57919
Sterimol/B4: 9.28625	Sterimol/L: 14.2798

Surface and Volume Properties
Accessible surface: 567.685	Positive charged surface: 449.491	Negative charged surface: 118.194	Volume: 328.625
Hydrophobic surface: 443.04	Hydrophilic surface: 124.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03224051
PUBCHEM-ZINC05209054