MMsINC Database Search


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MMsINC code: MMs01468122

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1cc(C(OCc2cc(ccc2OC)C(=O)C)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0684 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.2695	SlogP: 3.8802	Reactive groups: 0

Topological Properties
Globularity: 0.00993347	Sterimol/B1: 2.37631	Sterimol/B2: 2.47056	Sterimol/B3: 2.54922
Sterimol/B4: 9.55561	Sterimol/L: 14.5581

Surface and Volume Properties
Accessible surface: 570.816	Positive charged surface: 319.439	Negative charged surface: 251.377	Volume: 299.625
Hydrophobic surface: 451.595	Hydrophilic surface: 119.221

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.