MMsINC Database Search


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MMsINC code: MMs02315959

Type: Neutral
Formula: C₁₅H₁₂Cl₄O₃

SMILES:

Clc1cc(Cl)ccc1OCC(O)COc1ccc(Cl)cc1Cl

InChI:

InChI=1/C15H12Cl4O3/c16-9-1-3-14(12(18)5-9)21-7-11(20)8-22-15-4-2-10(17)6-13(15)19/h1-6,11,20H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9235 kcal/mol

Physical Properties
Molecular Weight: 382.07 g/mol	logS: -6.0146	SlogP: 5.1189	Reactive groups: 0

Topological Properties
Globularity: 0.0160972	Sterimol/B1: 2.40514	Sterimol/B2: 2.56031	Sterimol/B3: 3.32472
Sterimol/B4: 6.53258	Sterimol/L: 19.2882

Surface and Volume Properties
Accessible surface: 604.411	Positive charged surface: 222.386	Negative charged surface: 382.026	Volume: 306
Hydrophobic surface: 558.168	Hydrophilic surface: 46.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.