MMsINC Database Search


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MMsINC code: MMs00021104

Type: Ionized
Formula: C₁₉H₁₅ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0055 kcal/mol

Physical Properties
Molecular Weight: 356.785 g/mol	logS: -5.11338	SlogP: 2.59259	Reactive groups: 0

Topological Properties
Globularity: 0.0700639	Sterimol/B1: 3.11888	Sterimol/B2: 4.16785	Sterimol/B3: 4.42635
Sterimol/B4: 6.11767	Sterimol/L: 17.6187

Surface and Volume Properties
Accessible surface: 575.847	Positive charged surface: 286.583	Negative charged surface: 284.695	Volume: 322.25
Hydrophobic surface: 457.633	Hydrophilic surface: 118.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00021103
ALFAAESAR-ZINC00601283