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MMsINC code: MMs00853813

Type: Neutral
Formula: C₁₅H₁₃ClO₄

SMILES:

Clc1cc(ccc1OCc1ccc(cc1)C(O)=O)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5138 kcal/mol

Physical Properties
Molecular Weight: 292.718 g/mol	logS: -3.67787	SlogP: 3.6423	Reactive groups: 0

Topological Properties
Globularity: 0.0529931	Sterimol/B1: 2.56509	Sterimol/B2: 2.65825	Sterimol/B3: 4.74343
Sterimol/B4: 5.68126	Sterimol/L: 17.7345

Surface and Volume Properties
Accessible surface: 522.533	Positive charged surface: 278.287	Negative charged surface: 244.247	Volume: 263.125
Hydrophobic surface: 361.279	Hydrophilic surface: 161.254

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00853814
CHEMDIV-ZINC00470711