MMsINC Database Search


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MMsINC code: MMs01887263

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H11Cl2NO4/c16-9-5-6-13(11(17)7-9)22-8-14(19)18-12-4-2-1-3-10(12)15(20)21/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)=83.6696 kcal/mol

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

Topological Properties
Globularity: 0.0165993	Sterimol/B1: 2.84738	Sterimol/B2: 3.03339	Sterimol/B3: 3.67407
Sterimol/B4: 6.35995	Sterimol/L: 17.3982

Surface and Volume Properties
Accessible surface: 549.49	Positive charged surface: 246.362	Negative charged surface: 303.128	Volume: 280.75
Hydrophobic surface: 423.99	Hydrophilic surface: 125.5

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01887264
IBS-ZINC04600607