MMsINC Database Search


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MMsINC code: MMs02704751

Type: Neutral
Formula: C₁₈H₁₃ClO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C18H13ClO3/c19-14-6-3-4-12(10-14)11-22-18(21)16-9-8-13-5-1-2-7-15(13)17(16)20/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3404 kcal/mol

Physical Properties
Molecular Weight: 312.752 g/mol	logS: -5.78473	SlogP: 4.8222	Reactive groups: 0

Topological Properties
Globularity: 0.0466211	Sterimol/B1: 3.20512	Sterimol/B2: 3.69309	Sterimol/B3: 4.7055
Sterimol/B4: 5.40656	Sterimol/L: 16.7168

Surface and Volume Properties
Accessible surface: 560.551	Positive charged surface: 269.716	Negative charged surface: 279.764	Volume: 286.75
Hydrophobic surface: 486.383	Hydrophilic surface: 74.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.