MMsINC Database Search


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MMsINC code: MMs00111926

Type: Ionized
Formula: C₁₄H₇Cl₂O₃-

SMILES:

Clc1cc(ccc1Cl)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H8Cl2O3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7671 kcal/mol

Physical Properties
Molecular Weight: 294.113 g/mol	logS: -5.15612	SlogP: 2.5879	Reactive groups: 0

Topological Properties
Globularity: 0.151609	Sterimol/B1: 3.54334	Sterimol/B2: 3.5453	Sterimol/B3: 5.07579
Sterimol/B4: 5.13793	Sterimol/L: 13.5939

Surface and Volume Properties
Accessible surface: 458.068	Positive charged surface: 151.536	Negative charged surface: 306.532	Volume: 242.5
Hydrophobic surface: 362.703	Hydrophilic surface: 95.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00111925
ASINEX-ZINC00295442