MMsINC Database Search


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MMsINC code: MMs01585553

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C17H15ClO5/c1-2-22-13-6-3-11(4-7-13)16(20)10-23-17(21)14-8-5-12(18)9-15(14)19/h3-9,19H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9713 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.61579	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 0.00550968	Sterimol/B1: 2.39307	Sterimol/B2: 2.40927	Sterimol/B3: 3.61248
Sterimol/B4: 5.34526	Sterimol/L: 20.6322

Surface and Volume Properties
Accessible surface: 589.779	Positive charged surface: 318.254	Negative charged surface: 271.525	Volume: 297.625
Hydrophobic surface: 448.557	Hydrophilic surface: 141.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.