MMsINC Database Search


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MMsINC code: MMs00052068

Type: Ionized
Formula: C₁₃H₇Cl₂O₂-

SMILES:

Clc1cc(ccc1Cl)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H8Cl2O2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4864 kcal/mol

Physical Properties
Molecular Weight: 266.103 g/mol	logS: -5.50969	SlogP: 3.0239	Reactive groups: 0

Topological Properties
Globularity: 0.0477695	Sterimol/B1: 2.097	Sterimol/B2: 3.39139	Sterimol/B3: 3.83161
Sterimol/B4: 4.51664	Sterimol/L: 14.8104

Surface and Volume Properties
Accessible surface: 451.125	Positive charged surface: 148.245	Negative charged surface: 298.518	Volume: 225
Hydrophobic surface: 360.796	Hydrophilic surface: 90.329

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:

MMs00052067
APOLLO-ZINC02386679