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MMsINC code: MMs00967506

Type: Ionized
Formula: C₁₆H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CCCC)C)cc1

InChI:

InChI=1/C16H19ClN2O3/c1-3-4-7-19(2)14(20)9-12-11-8-10(17)5-6-13(11)18-15(12)16(21)22/h5-6,8,18H,3-4,7,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6264 kcal/mol

Physical Properties
Molecular Weight: 321.784 g/mol	logS: -3.93765	SlogP: 1.98577	Reactive groups: 0

Topological Properties
Globularity: 0.0754204	Sterimol/B1: 3.01748	Sterimol/B2: 4.05747	Sterimol/B3: 4.52696
Sterimol/B4: 7.3145	Sterimol/L: 15.4961

Surface and Volume Properties
Accessible surface: 554.698	Positive charged surface: 321.914	Negative charged surface: 228.734	Volume: 298.5
Hydrophobic surface: 414.531	Hydrophilic surface: 140.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00967505
CHEMDIV-ZINC04920373