MMsINC Database Search


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MMsINC code: MMs00627938

Type: Neutral
Formula: C₁₄H₁₁Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1COc1ccc(Cl)cc1CO

InChI:

InChI=1/C14H11Cl3O2/c15-11-3-4-14(10(5-11)7-18)19-8-9-1-2-12(16)6-13(9)17/h1-6,18H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7808 kcal/mol

Physical Properties
Molecular Weight: 317.599 g/mol	logS: -5.17705	SlogP: 5.2509	Reactive groups: 0

Topological Properties
Globularity: 0.0097718	Sterimol/B1: 2.37182	Sterimol/B2: 2.38192	Sterimol/B3: 3.65599
Sterimol/B4: 6.51484	Sterimol/L: 16.2234

Surface and Volume Properties
Accessible surface: 511.551	Positive charged surface: 198.677	Negative charged surface: 312.873	Volume: 264.625
Hydrophobic surface: 454.085	Hydrophilic surface: 57.466

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.