MMsINC Database Search


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MMsINC code: MMs00458660

Type: Ionized
Formula: C₁₉H₁₉ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)NCCc1ccc(OC(C(=O)[O-])(C)C)cc1

InChI:

InChI=1/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9005 kcal/mol

Physical Properties
Molecular Weight: 360.817 g/mol	logS: -5.05576	SlogP: 2.21977	Reactive groups: 0

Topological Properties
Globularity: 0.0283876	Sterimol/B1: 1.969	Sterimol/B2: 4.15148	Sterimol/B3: 4.2662
Sterimol/B4: 5.31901	Sterimol/L: 21.1665

Surface and Volume Properties
Accessible surface: 635.272	Positive charged surface: 325.504	Negative charged surface: 309.768	Volume: 339
Hydrophobic surface: 486.543	Hydrophilic surface: 148.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00458659
AURORAFEINCHEMIE-ZINC03956919