MMsINC Database Search


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MMsINC code: MMs01231349

Type: Tautomer
Formula: C₁₄H₉Cl₂O₃-

SMILES:

Clc1cc(Cl)ccc1OCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10Cl2O3/c15-11-5-6-13(12(16)7-11)19-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9061 kcal/mol

Physical Properties
Molecular Weight: 296.129 g/mol	logS: -4.90159	SlogP: 3.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0742286	Sterimol/B1: 2.4395	Sterimol/B2: 3.23466	Sterimol/B3: 4.85948
Sterimol/B4: 5.22699	Sterimol/L: 16.7803

Surface and Volume Properties
Accessible surface: 506.246	Positive charged surface: 185.426	Negative charged surface: 320.82	Volume: 253.125
Hydrophobic surface: 414.012	Hydrophilic surface: 92.234

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:

MMs01231348
ENAMINE-ZINC00484168