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MMsINC code: MMs00919272

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

O(C(C)C)CCCNC(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C17H22N2O4/c1-11(2)23-9-5-8-18-15(20)10-13-12-6-3-4-7-14(12)19-16(13)17(21)22/h3-4,6-7,11,19H,5,8-10H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8958 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.26398	SlogP: 1.00517	Reactive groups: 0

Topological Properties
Globularity: 0.0373451	Sterimol/B1: 2.36473	Sterimol/B2: 4.39655	Sterimol/B3: 4.96359
Sterimol/B4: 5.64287	Sterimol/L: 18.263

Surface and Volume Properties
Accessible surface: 594.275	Positive charged surface: 383.198	Negative charged surface: 206.908	Volume: 307.125
Hydrophobic surface: 423.729	Hydrophilic surface: 170.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00919271
CHEMDIV-ZINC03906750