MMsINC Database Search


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MMsINC code: MMs00603540

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1ccc(OC(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C15H13ClO4/c1-18-13-8-3-10(9-14(13)19-2)15(17)20-12-6-4-11(16)5-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0611 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -4.33399	SlogP: 3.5764	Reactive groups: 0

Topological Properties
Globularity: 0.0514607	Sterimol/B1: 2.06364	Sterimol/B2: 3.48079	Sterimol/B3: 3.64911
Sterimol/B4: 7.44243	Sterimol/L: 17.1883

Surface and Volume Properties
Accessible surface: 526.255	Positive charged surface: 315.876	Negative charged surface: 210.379	Volume: 264
Hydrophobic surface: 477.605	Hydrophilic surface: 48.65

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