MMsINC Database Search


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MMsINC code: MMs00054828

Type: Ionized
Formula: C₁₃H₈ClO₂-

SMILES:

Clc1ccccc1-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H9ClO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.951 kcal/mol

Physical Properties
Molecular Weight: 231.658 g/mol	logS: -4.7754	SlogP: 2.3705	Reactive groups: 0

Topological Properties
Globularity: 0.0882897	Sterimol/B1: 2.097	Sterimol/B2: 2.26136	Sterimol/B3: 4.45172
Sterimol/B4: 5.28535	Sterimol/L: 13.623

Surface and Volume Properties
Accessible surface: 426.017	Positive charged surface: 176.315	Negative charged surface: 248.609	Volume: 210.875
Hydrophobic surface: 335.72	Hydrophilic surface: 90.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00054827
APOLLO-ZINC02574060