MMsINC Database Search


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MMsINC code: MMs00635312

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H13ClO3/c1-18-14-7-5-12(6-8-14)15(17)19-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8263 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.31918	SlogP: 3.972	Reactive groups: 0

Topological Properties
Globularity: 0.0614114	Sterimol/B1: 1.969	Sterimol/B2: 3.68375	Sterimol/B3: 4.66939
Sterimol/B4: 6.5551	Sterimol/L: 15.4741

Surface and Volume Properties
Accessible surface: 520.663	Positive charged surface: 288.923	Negative charged surface: 231.74	Volume: 256
Hydrophobic surface: 468.347	Hydrophilic surface: 52.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.