MMsINC Database Search


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MMsINC code: MMs02698059

Type: Neutral
Formula: C₁₄H₁₁Cl₃O

SMILES:

Clc1cccc(Cl)c1COc1cc(C)c(Cl)cc1

InChI:

InChI=1/C14H11Cl3O/c1-9-7-10(5-6-12(9)15)18-8-11-13(16)3-2-4-14(11)17/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5317 kcal/mol

Physical Properties
Molecular Weight: 301.6 g/mol	logS: -5.5665	SlogP: 5.80062	Reactive groups: 0

Topological Properties
Globularity: 0.0886578	Sterimol/B1: 2.36409	Sterimol/B2: 4.74002	Sterimol/B3: 4.75159
Sterimol/B4: 5.93641	Sterimol/L: 15.1424

Surface and Volume Properties
Accessible surface: 497.05	Positive charged surface: 190.014	Negative charged surface: 307.035	Volume: 259.875
Hydrophobic surface: 489.141	Hydrophilic surface: 7.909

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.