MMsINC Database Search


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MMsINC code: MMs00774288

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1cc(NC(=O)c2cc(C)c(cc2)C)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO3/c1-9-3-4-11(7-10(9)2)15(19)18-14-8-12(17)5-6-13(14)16(20)21/h3-8H,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1002 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -5.26685	SlogP: 2.57264	Reactive groups: 0

Topological Properties
Globularity: 0.0184866	Sterimol/B1: 2.51545	Sterimol/B2: 3.09234	Sterimol/B3: 3.93503
Sterimol/B4: 6.27928	Sterimol/L: 15.3209

Surface and Volume Properties
Accessible surface: 521.085	Positive charged surface: 235.156	Negative charged surface: 285.929	Volume: 276.75
Hydrophobic surface: 414.789	Hydrophilic surface: 106.296

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:

MMs00774287
CHEMBRIDGE-ZINC04649222