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MMsINC code: MMs01727182

Type: Ionized
Formula: C₁₈H₂₂NO₄+

SMILES:

O1C2C34CC[NH+](C(Cc5c3c1c(OC)cc5)C4(O)CCC2=O)C

InChI:

InChI=1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.458 kcal/mol

Physical Properties
Molecular Weight: 316.377 g/mol	logS: -2.18795	SlogP: -0.36893	Reactive groups: 0

Topological Properties
Globularity: 0.23535	Sterimol/B1: 2.33368	Sterimol/B2: 4.063	Sterimol/B3: 4.08217
Sterimol/B4: 7.63908	Sterimol/L: 13.4637

Surface and Volume Properties
Accessible surface: 499.602	Positive charged surface: 391.294	Negative charged surface: 108.308	Volume: 296.25
Hydrophobic surface: 379.532	Hydrophilic surface: 120.07

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:

MMs01727181
FDA-ZINC03831255