MMsINC Database Search


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MMsINC code: MMs01355620

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1ccccc1OCCOC(=O)c1ccccc1O

InChI:

InChI=1/C15H13ClO4/c16-12-6-2-4-8-14(12)19-9-10-20-15(18)11-5-1-3-7-13(11)17/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7256 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -3.98367	SlogP: 3.2814	Reactive groups: 0

Topological Properties
Globularity: 0.0475273	Sterimol/B1: 2.43598	Sterimol/B2: 2.46406	Sterimol/B3: 5.16375
Sterimol/B4: 6.47344	Sterimol/L: 16.0986

Surface and Volume Properties
Accessible surface: 532.244	Positive charged surface: 290.914	Negative charged surface: 241.33	Volume: 263.375
Hydrophobic surface: 458.617	Hydrophilic surface: 73.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.