MMsINC Database Search


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MMsINC code: MMs02133378

Type: Neutral
Formula: C₁₃H₈Cl₂F₂O

SMILES:

Clc1cc(OCc2cc(F)cc(F)c2)cc(Cl)c1

InChI:

InChI=1/C13H8Cl2F2O/c14-9-3-10(15)5-13(4-9)18-7-8-1-11(16)6-12(17)2-8/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0696 kcal/mol

Physical Properties
Molecular Weight: 289.108 g/mol	logS: -5.2617	SlogP: 5.117	Reactive groups: 0

Topological Properties
Globularity: 0.0941157	Sterimol/B1: 2.66375	Sterimol/B2: 4.59487	Sterimol/B3: 4.85883
Sterimol/B4: 5.06618	Sterimol/L: 14.1247

Surface and Volume Properties
Accessible surface: 477.127	Positive charged surface: 164.209	Negative charged surface: 312.918	Volume: 231.75
Hydrophobic surface: 468.624	Hydrophilic surface: 8.503

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.