MMsINC Database Search


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MMsINC code: MMs03881639

Type: Ionized
Formula: C₁₃H₈ClO₃-

SMILES:

Clc1ccc(cc1)-c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C13H9ClO3/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0214 kcal/mol

Physical Properties
Molecular Weight: 247.657 g/mol	logS: -4.41345	SlogP: 2.0761	Reactive groups: 0

Topological Properties
Globularity: 0.05036	Sterimol/B1: 2.14392	Sterimol/B2: 3.19938	Sterimol/B3: 3.46313
Sterimol/B4: 5.57609	Sterimol/L: 14.2671

Surface and Volume Properties
Accessible surface: 431.781	Positive charged surface: 164.827	Negative charged surface: 262.212	Volume: 214.875
Hydrophobic surface: 317.384	Hydrophilic surface: 114.397

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

search links for this molecule:

Parent related molecule:

MMs03881638
PUBCHEM-ZINC06863394