MMsINC Database Search


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MMsINC code: MMs01986573

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1cc(C)c(OCC(=O)c2ccc(O)cc2O)cc1

InChI:

InChI=1/C15H13ClO4/c1-9-6-10(16)2-5-15(9)20-8-14(19)12-4-3-11(17)7-13(12)18/h2-7,17-18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.22 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -3.70537	SlogP: 3.32132	Reactive groups: 0

Topological Properties
Globularity: 0.00938203	Sterimol/B1: 2.16406	Sterimol/B2: 2.23496	Sterimol/B3: 2.51385
Sterimol/B4: 6.83508	Sterimol/L: 16.4367

Surface and Volume Properties
Accessible surface: 512.496	Positive charged surface: 269.845	Negative charged surface: 242.652	Volume: 260
Hydrophobic surface: 387.432	Hydrophilic surface: 125.064

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.