MMsINC Database Search


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MMsINC code: MMs00374953

Type: Ionized
Formula: C₁₅H₁₁ClNO₄-

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C15H12ClNO4/c16-10-3-1-9(2-4-10)7-14(19)17-13-6-5-11(18)8-12(13)15(20)21/h1-6,8,18H,7H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5573 kcal/mol

Physical Properties
Molecular Weight: 304.709 g/mol	logS: -4.01853	SlogP: 1.59027	Reactive groups: 0

Topological Properties
Globularity: 0.0557044	Sterimol/B1: 2.43397	Sterimol/B2: 4.57656	Sterimol/B3: 4.82325
Sterimol/B4: 4.85155	Sterimol/L: 16.8666

Surface and Volume Properties
Accessible surface: 516.781	Positive charged surface: 233.471	Negative charged surface: 283.31	Volume: 265.625
Hydrophobic surface: 360.701	Hydrophilic surface: 156.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00374952
ASINEX-ZINC04823243