MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02252082

Type: Ionized
Formula: C₁₄H₈Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H9Cl2NO3/c15-8-5-6-9(11(16)7-8)13(18)17-12-4-2-1-3-10(12)14(19)20/h1-7H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7667 kcal/mol

Physical Properties
Molecular Weight: 309.128 g/mol	logS: -5.0533	SlogP: 2.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0495245	Sterimol/B1: 3.01112	Sterimol/B2: 3.75608	Sterimol/B3: 4.29461
Sterimol/B4: 5.36979	Sterimol/L: 15.4051

Surface and Volume Properties
Accessible surface: 493.681	Positive charged surface: 174.418	Negative charged surface: 319.262	Volume: 253.125
Hydrophobic surface: 393.854	Hydrophilic surface: 99.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02252081
NCID-ZINC01598598