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MMsINC code: MMs02274056

Type: Ionized
Formula: C₁₄H₈Cl₃O₃-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)[O-])c1ccc(Cl)cc1

InChI:

InChI=1/C14H9Cl3O3/c15-9-3-1-8(2-4-9)13(14(18)19)20-12-6-5-10(16)7-11(12)17/h1-7,13H,(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.486 kcal/mol

Physical Properties
Molecular Weight: 330.574 g/mol	logS: -5.66232	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0715745	Sterimol/B1: 2.30355	Sterimol/B2: 3.38968	Sterimol/B3: 5.18915
Sterimol/B4: 6.12873	Sterimol/L: 16.514

Surface and Volume Properties
Accessible surface: 513.037	Positive charged surface: 150.576	Negative charged surface: 362.46	Volume: 265.125
Hydrophobic surface: 440.292	Hydrophilic surface: 72.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02274055
NCID-ZINC01628218