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MMsINC code: MMs01969203

Type: Ionized
Formula: C₂₁H₂₄NO₅+

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccc(OC)cc1OC)c(cc(O)c2C[NH+](C)C)C

InChI:

InChI=1/C21H23NO5/c1-12-8-16(23)15(11-22(2)3)21-19(12)20(24)18(27-21)9-13-6-7-14(25-4)10-17(13)26-5/h6-10,23H,11H2,1-5H3/p+1/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2909 kcal/mol

Physical Properties
Molecular Weight: 370.425 g/mol	logS: -4.60828	SlogP: 2.24492	Reactive groups: 1

Topological Properties
Globularity: 0.050163	Sterimol/B1: 2.12167	Sterimol/B2: 2.70087	Sterimol/B3: 4.13045
Sterimol/B4: 9.94549	Sterimol/L: 15.1954

Surface and Volume Properties
Accessible surface: 660.509	Positive charged surface: 526.014	Negative charged surface: 134.495	Volume: 362.875
Hydrophobic surface: 534.181	Hydrophilic surface: 126.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01969202
IBS-ZINC06759078