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MMsINC code: MMs00279551

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₄-

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H17ClN2O4/c1-10-14(15(19-24-10)11-6-2-3-7-12(11)18)16(21)20-9-5-4-8-13(20)17(22)23/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4501 kcal/mol

Physical Properties
Molecular Weight: 347.778 g/mol	logS: -4.52467	SlogP: 2.04802	Reactive groups: 0

Topological Properties
Globularity: 0.387879	Sterimol/B1: 2.43539	Sterimol/B2: 4.59417	Sterimol/B3: 5.01561
Sterimol/B4: 8.60971	Sterimol/L: 11.1272

Surface and Volume Properties
Accessible surface: 521.615	Positive charged surface: 265.8	Negative charged surface: 255.816	Volume: 307.875
Hydrophobic surface: 421.425	Hydrophilic surface: 100.19

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

MMs00279550
ASINEX-ZINC02860465