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MMsINC code: MMs00726318

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1cc(C(CC(O)=O)c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H13ClO3/c16-11-6-7-14(17)13(8-11)12(9-15(18)19)10-4-2-1-3-5-10/h1-8,12,17H,9H2,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.275 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -3.31247	SlogP: 3.6522	Reactive groups: 0

Topological Properties
Globularity: 0.342901	Sterimol/B1: 4.04466	Sterimol/B2: 4.32136	Sterimol/B3: 4.75307
Sterimol/B4: 5.97416	Sterimol/L: 11.4562

Surface and Volume Properties
Accessible surface: 476.531	Positive charged surface: 237.492	Negative charged surface: 239.039	Volume: 250.25
Hydrophobic surface: 360.158	Hydrophilic surface: 116.373

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00726319
CHEMBRIDGE-ZINC02847139