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MMsINC code: MMs00523633

Type: Ionized
Formula: C₁₇H₂₀N₃O₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cn(nc1)CCCC(=O)[O-]

InChI:

InChI=1/C17H21N3O6/c1-24-13-7-11(8-14(25-2)16(13)26-3)17(23)19-12-9-18-20(10-12)6-4-5-15(21)22/h7-10H,4-6H2,1-3H3,(H,19,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1423 kcal/mol

Physical Properties
Molecular Weight: 362.362 g/mol	logS: -2.17604	SlogP: 0.9577	Reactive groups: 0

Topological Properties
Globularity: 0.067367	Sterimol/B1: 1.969	Sterimol/B2: 4.19329	Sterimol/B3: 4.28242
Sterimol/B4: 9.18493	Sterimol/L: 19.2291

Surface and Volume Properties
Accessible surface: 655.574	Positive charged surface: 484.376	Negative charged surface: 171.198	Volume: 335.25
Hydrophobic surface: 459.769	Hydrophilic surface: 195.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
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:

MMs00523632
CHEMBLOCK-ZINC01430640