MMsINC Database Search


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MMsINC code: MMs02131556

Type: Ionized
Formula: C₁₄H₁₁ClNO₃-

SMILES:

Clc1cc(Nc2ccc(OC)cc2C(=O)[O-])ccc1

InChI:

InChI=1/C14H12ClNO3/c1-19-11-5-6-13(12(8-11)14(17)18)16-10-4-2-3-9(15)7-10/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)=50.2227 kcal/mol

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

Topological Properties
Globularity: 0.0242197	Sterimol/B1: 2.48331	Sterimol/B2: 3.36847	Sterimol/B3: 3.96928
Sterimol/B4: 7.1795	Sterimol/L: 14.7201

Surface and Volume Properties
Accessible surface: 484.122	Positive charged surface: 243.362	Negative charged surface: 240.76	Volume: 248.25
Hydrophobic surface: 394.231	Hydrophilic surface: 89.891

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:

MMs02131555
MAYBRIDGE-ZINC00099642