MMsINC Database Search


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MMsINC code: MMs02219687

Type: Ionized
Formula: C₁₄H₇Cl₂O₃-

SMILES:

Clc1cc(C(=O)c2ccc(Cl)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C14H8Cl2O3/c15-9-3-1-8(2-4-9)13(17)12-7-10(16)5-6-11(12)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)=57.2373 kcal/mol

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

Topological Properties
Globularity: 0.145875	Sterimol/B1: 3.07229	Sterimol/B2: 3.46402	Sterimol/B3: 4.35297
Sterimol/B4: 5.67419	Sterimol/L: 13.9991

Surface and Volume Properties
Accessible surface: 465.35	Positive charged surface: 148.59	Negative charged surface: 316.76	Volume: 242.75
Hydrophobic surface: 368.841	Hydrophilic surface: 96.509

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:

MMs02219686
NCID-ZINC01556150