MMsINC Database Search


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MMsINC code: MMs01493979

Type: Neutral
Formula: C₁₅H₁₃ClO₅

SMILES:

Clc1ccccc1OCCOC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C15H13ClO5/c16-12-3-1-2-4-14(12)20-7-8-21-15(19)11-6-5-10(17)9-13(11)18/h1-6,9,17-18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6322 kcal/mol

Physical Properties
Molecular Weight: 308.717 g/mol	logS: -3.62172	SlogP: 2.987	Reactive groups: 0

Topological Properties
Globularity: 0.0529233	Sterimol/B1: 2.31928	Sterimol/B2: 4.09963	Sterimol/B3: 4.68511
Sterimol/B4: 5.51814	Sterimol/L: 16.0323

Surface and Volume Properties
Accessible surface: 544.447	Positive charged surface: 305.184	Negative charged surface: 239.263	Volume: 268.625
Hydrophobic surface: 417.616	Hydrophilic surface: 126.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.