MMsINC Database Search


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MMsINC code: MMs02548558

Type: Neutral
Formula: C₁₅H₁₅ClO₃

SMILES:

Clc1cc(ccc1)C(O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H15ClO3/c1-18-13-7-6-11(9-14(13)19-2)15(17)10-4-3-5-12(16)8-10/h3-9,15,17H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3876 kcal/mol

Physical Properties
Molecular Weight: 278.735 g/mol	logS: -3.75885	SlogP: 3.5344	Reactive groups: 0

Topological Properties
Globularity: 0.147621	Sterimol/B1: 2.75438	Sterimol/B2: 3.16303	Sterimol/B3: 5.27211
Sterimol/B4: 7.4108	Sterimol/L: 13.2986

Surface and Volume Properties
Accessible surface: 504.787	Positive charged surface: 303.91	Negative charged surface: 200.878	Volume: 260.625
Hydrophobic surface: 448.865	Hydrophilic surface: 55.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.