MMsINC Database Search


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MMsINC code: MMs03087435

Type: Ionized
Formula: C₁₄H₁₁ClNO₃-

SMILES:

Clc1ccc(Nc2ccc(OC)cc2C(=O)[O-])cc1

InChI:

InChI=1/C14H12ClNO3/c1-19-11-6-7-13(12(8-11)14(17)18)16-10-4-2-9(15)3-5-10/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)=51.3103 kcal/mol

Physical Properties
Molecular Weight: 276.699 g/mol	logS: -4.01972	SlogP: 2.4557	Reactive groups: 0

Topological Properties
Globularity: 0.0245011	Sterimol/B1: 2.4861	Sterimol/B2: 2.75947	Sterimol/B3: 2.86862
Sterimol/B4: 7.19286	Sterimol/L: 15.7915

Surface and Volume Properties
Accessible surface: 488.795	Positive charged surface: 245.088	Negative charged surface: 243.707	Volume: 246.875
Hydrophobic surface: 397.711	Hydrophilic surface: 91.084

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:

MMs03087434
PUBCHEM-ZINC04019194