MMsINC Database Search


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MMsINC code: MMs00742586

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₄

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(Cl)ccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.111 kcal/mol

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

Topological Properties
Globularity: 0.0157811	Sterimol/B1: 2.42637	Sterimol/B2: 3.41163	Sterimol/B3: 3.89541
Sterimol/B4: 7.06721	Sterimol/L: 16.2136

Surface and Volume Properties
Accessible surface: 551.284	Positive charged surface: 248.526	Negative charged surface: 302.758	Volume: 281.5
Hydrophobic surface: 425.911	Hydrophilic surface: 125.373

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

MMs00742587
CHEMBRIDGE-ZINC02937126