MMsINC Database Search


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MMsINC code: MMs00592150

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1ccccc1COC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C15H12Cl2O3/c16-12-5-7-13(8-6-12)19-10-15(18)20-9-11-3-1-2-4-14(11)17/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6422 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -5.07991	SlogP: 4.382	Reactive groups: 1

Topological Properties
Globularity: 0.0050484	Sterimol/B1: 2.3742	Sterimol/B2: 2.37761	Sterimol/B3: 2.56072
Sterimol/B4: 6.53008	Sterimol/L: 18.2012

Surface and Volume Properties
Accessible surface: 545.911	Positive charged surface: 240.712	Negative charged surface: 305.199	Volume: 271.125
Hydrophobic surface: 497.484	Hydrophilic surface: 48.427

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.