MMsINC Database Search


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MMsINC code: MMs00863628

Type: Neutral
Formula: C₁₈H₁₂ClF₃O₃

SMILES:

Clc1ccc(cc1)COc1ccc2c(OC(=O)C=C2C(F)(F)F)c1C

InChI:

InChI=1/C18H12ClF3O3/c1-10-15(24-9-11-2-4-12(19)5-3-11)7-6-13-14(18(20,21)22)8-16(23)25-17(10)13/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8769 kcal/mol

Physical Properties
Molecular Weight: 368.738 g/mol	logS: -6.57662	SlogP: 5.77842	Reactive groups: 0

Topological Properties
Globularity: 0.0504732	Sterimol/B1: 2.17055	Sterimol/B2: 3.60468	Sterimol/B3: 3.63287
Sterimol/B4: 6.58905	Sterimol/L: 17.7155

Surface and Volume Properties
Accessible surface: 568.911	Positive charged surface: 232.16	Negative charged surface: 336.751	Volume: 301.125
Hydrophobic surface: 409.352	Hydrophilic surface: 159.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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.