MMsINC Database Search


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MMsINC code: MMs01117822

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1NC(CC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H13Cl2NO3/c17-11-6-7-13(12(18)8-11)19-14(16(21)22)9-15(20)10-4-2-1-3-5-10/h1-8,14,19H,9H2,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4844 kcal/mol

Physical Properties
Molecular Weight: 337.182 g/mol	logS: -4.88738	SlogP: 2.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0861841	Sterimol/B1: 3.22348	Sterimol/B2: 3.84856	Sterimol/B3: 4.26672
Sterimol/B4: 6.6726	Sterimol/L: 15.9147

Surface and Volume Properties
Accessible surface: 547.679	Positive charged surface: 211.204	Negative charged surface: 336.476	Volume: 290.25
Hydrophobic surface: 436.908	Hydrophilic surface: 110.771

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:

MMs01117821
CHEMSTAR-ZINC04554166