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MMsINC code: MMs00846322

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(=O)[O-])c2C)C1

InChI:

InChI=1/C16H14ClNO3/c1-8-14-12(18-15(8)16(20)21)6-10(7-13(14)19)9-2-4-11(17)5-3-9/h2-5,10,18H,6-7H2,1H3,(H,20,21)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1393 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -3.33318	SlogP: 2.25269	Reactive groups: 0

Topological Properties
Globularity: 0.0773474	Sterimol/B1: 3.26393	Sterimol/B2: 3.65104	Sterimol/B3: 3.81942
Sterimol/B4: 6.2524	Sterimol/L: 16.5679

Surface and Volume Properties
Accessible surface: 505.333	Positive charged surface: 243.78	Negative charged surface: 261.553	Volume: 268.375
Hydrophobic surface: 354.117	Hydrophilic surface: 151.216

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

MMs00846321
CHEMDIV-ZINC00250154