MMsINC Database Search


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MMsINC code: MMs02228789

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO3/c17-13-8-6-11(7-9-13)10-14(16(20)21)18-15(19)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5431 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.35096	SlogP: 1.43097	Reactive groups: 0

Topological Properties
Globularity: 0.180299	Sterimol/B1: 3.43532	Sterimol/B2: 4.07275	Sterimol/B3: 6.00406
Sterimol/B4: 6.53094	Sterimol/L: 12.5573

Surface and Volume Properties
Accessible surface: 518.626	Positive charged surface: 235.057	Negative charged surface: 283.569	Volume: 277.25
Hydrophobic surface: 410.483	Hydrophilic surface: 108.143

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

search links for this molecule:

Parent related molecule:

MMs02228788
NCID-ZINC01567826