MMsINC Database Search


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

MMsINC code: MMs02126486

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1cccc(Nc2ccccc2C(=O)[O-])c1C

InChI:

InChI=1/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3971 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -4.12981	SlogP: 2.75552	Reactive groups: 0

Topological Properties
Globularity: 0.0621012	Sterimol/B1: 2.22957	Sterimol/B2: 2.58992	Sterimol/B3: 3.7474
Sterimol/B4: 6.54216	Sterimol/L: 13.5817

Surface and Volume Properties
Accessible surface: 452.506	Positive charged surface: 204.457	Negative charged surface: 248.049	Volume: 238.875
Hydrophobic surface: 378.79	Hydrophilic surface: 73.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02126485
MAYBRIDGE-ZINC00002188