MMsINC Database Search


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MMsINC code: MMs01335940

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

Clc1ccccc1C(=O)COc1ccc(cc1OC)C=O

InChI:

InChI=1/C16H13ClO4/c1-20-16-8-11(9-18)6-7-15(16)21-10-14(19)12-4-2-3-5-13(12)17/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9692 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -4.32529	SlogP: 3.4228	Reactive groups: 1

Topological Properties
Globularity: 0.00581569	Sterimol/B1: 2.37635	Sterimol/B2: 2.3768	Sterimol/B3: 2.56795
Sterimol/B4: 7.81497	Sterimol/L: 16.057

Surface and Volume Properties
Accessible surface: 539.44	Positive charged surface: 309.11	Negative charged surface: 230.33	Volume: 272.125
Hydrophobic surface: 435.858	Hydrophilic surface: 103.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.