MMsINC Database Search


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MMsINC code: MMs03336280

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5104 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.17141	SlogP: 2.0466	Reactive groups: 0

Topological Properties
Globularity: 0.160028	Sterimol/B1: 2.31227	Sterimol/B2: 3.82465	Sterimol/B3: 4.05161
Sterimol/B4: 7.41935	Sterimol/L: 14.6259

Surface and Volume Properties
Accessible surface: 530.764	Positive charged surface: 228.12	Negative charged surface: 302.644	Volume: 277
Hydrophobic surface: 411.105	Hydrophilic surface: 119.659

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:

MMs03336279
PUBCHEM-ZINC05650106