MMsINC Database Search


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MMsINC code: MMs01493980

Type: Neutral
Formula: C₁₅H₁₃ClO₅

SMILES:

Clc1ccc(OCCOC(=O)c2ccc(O)cc2O)cc1

InChI:

InChI=1/C15H13ClO5/c16-10-1-4-12(5-2-10)20-7-8-21-15(19)13-6-3-11(17)9-14(13)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)=74.8006 kcal/mol

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

Topological Properties
Globularity: 0.0478564	Sterimol/B1: 2.32446	Sterimol/B2: 3.43777	Sterimol/B3: 4.46786
Sterimol/B4: 5.37168	Sterimol/L: 17.1879

Surface and Volume Properties
Accessible surface: 548.852	Positive charged surface: 305.131	Negative charged surface: 243.72	Volume: 270.5
Hydrophobic surface: 419.647	Hydrophilic surface: 129.205

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.