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MMsINC code: MMs01974378

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₄-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)C1CCCCC1

InChI:

InChI=1/C17H17ClN2O4/c18-13-14(19-11-6-4-5-10(9-11)17(23)24)16(22)20(15(13)21)12-7-2-1-3-8-12/h4-6,9,12,19H,1-3,7-8H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6091 kcal/mol

Physical Properties
Molecular Weight: 347.778 g/mol	logS: -4.88726	SlogP: 1.7228	Reactive groups: 1

Topological Properties
Globularity: 0.0768911	Sterimol/B1: 2.69955	Sterimol/B2: 4.74494	Sterimol/B3: 5.7612
Sterimol/B4: 5.79777	Sterimol/L: 15.2916

Surface and Volume Properties
Accessible surface: 562.015	Positive charged surface: 295.64	Negative charged surface: 266.374	Volume: 306.875
Hydrophobic surface: 409.288	Hydrophilic surface: 152.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01974377
IFLAB-ZINC00122077