MMsINC Database Search


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MMsINC code: MMs02118870

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(O)c1oc2c(c1)cccc2OC

InChI:

InChI=1/C16H12Cl2O3/c1-20-13-4-2-3-9-7-14(21-16(9)13)15(19)11-6-5-10(17)8-12(11)18/h2-8,15,19H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6048 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -6.04101	SlogP: 4.9254	Reactive groups: 0

Topological Properties
Globularity: 0.12159	Sterimol/B1: 2.55655	Sterimol/B2: 4.47366	Sterimol/B3: 4.68951
Sterimol/B4: 7.13558	Sterimol/L: 14.2088

Surface and Volume Properties
Accessible surface: 526.718	Positive charged surface: 256.196	Negative charged surface: 264.304	Volume: 276.625
Hydrophobic surface: 471.416	Hydrophilic surface: 55.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.