MMsINC Database Search


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MMsINC code: MMs02596495

Type: Neutral
Formula: C₁₉H₁₃Cl₃O

SMILES:

Clc1c(COc2ccc(cc2)-c2ccccc2)c(Cl)ccc1Cl

InChI:

InChI=1/C19H13Cl3O/c20-17-10-11-18(21)19(22)16(17)12-23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5058 kcal/mol

Physical Properties
Molecular Weight: 363.671 g/mol	logS: -7.83241	SlogP: 7.1592	Reactive groups: 0

Topological Properties
Globularity: 0.0456083	Sterimol/B1: 3.59592	Sterimol/B2: 4.22787	Sterimol/B3: 4.68187
Sterimol/B4: 4.8088	Sterimol/L: 18.3761

Surface and Volume Properties
Accessible surface: 590.94	Positive charged surface: 211.954	Negative charged surface: 367.915	Volume: 318.625
Hydrophobic surface: 581.96	Hydrophilic surface: 8.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.