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MMsINC code: MMs02360661

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1cc(ccc1OCCOc1ccccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0243 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -3.98367	SlogP: 3.496	Reactive groups: 0

Topological Properties
Globularity: 0.033404	Sterimol/B1: 3.07763	Sterimol/B2: 3.66237	Sterimol/B3: 3.75318
Sterimol/B4: 4.26114	Sterimol/L: 17.7931

Surface and Volume Properties
Accessible surface: 538.742	Positive charged surface: 284.494	Negative charged surface: 254.247	Volume: 261.75
Hydrophobic surface: 434.212	Hydrophilic surface: 104.53

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

MMs02360662
NCID-ZINC01745656