MMsINC Database Search


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MMsINC code: MMs02790968

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C15H11Cl2NO4/c16-9-1-6-12(13(17)7-9)15(21)18-10-2-4-11(5-3-10)22-8-14(19)20/h1-7H,8H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9847 kcal/mol

Physical Properties
Molecular Weight: 340.162 g/mol	logS: -4.86967	SlogP: 3.7091	Reactive groups: 0

Topological Properties
Globularity: 0.0115876	Sterimol/B1: 2.1382	Sterimol/B2: 3.49665	Sterimol/B3: 3.74129
Sterimol/B4: 4.88669	Sterimol/L: 19.7382

Surface and Volume Properties
Accessible surface: 553.441	Positive charged surface: 245.914	Negative charged surface: 307.528	Volume: 280.125
Hydrophobic surface: 416.056	Hydrophilic surface: 137.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02790969
PUBCHEM-ZINC01234721