MMsINC Database Search


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MMsINC code: MMs02626535

Type: Neutral
Formula: C₁₃H₁₂ClNO₄

SMILES:

Clc1cc2[nH]c(C(O)=O)c(c2cc1)CC(OCC)=O

InChI:

InChI=1/C13H12ClNO4/c1-2-19-11(16)6-9-8-4-3-7(14)5-10(8)15-12(9)13(17)18/h3-5,15H,2,6H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5404 kcal/mol

Physical Properties
Molecular Weight: 281.695 g/mol	logS: -3.3018	SlogP: 2.62507	Reactive groups: 1

Topological Properties
Globularity: 0.0639228	Sterimol/B1: 2.71378	Sterimol/B2: 3.54086	Sterimol/B3: 4.11627
Sterimol/B4: 7.18262	Sterimol/L: 14.8479

Surface and Volume Properties
Accessible surface: 492.877	Positive charged surface: 269.569	Negative charged surface: 219.59	Volume: 244.75
Hydrophobic surface: 326.659	Hydrophilic surface: 166.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02626536
PUBCHEM-ZINC00013234