MMsINC Database Search


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MMsINC code: MMs01208968

Type: Ionized
Formula: C₁₈H₁₂ClF₃NO₂-

SMILES:

Clc1cc2c([nH]cc2C(CC(=O)[O-])c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H13ClF3NO2/c19-12-4-5-16-14(7-12)15(9-23-16)13(8-17(24)25)10-2-1-3-11(6-10)18(20,21)22/h1-7,9,13,23H,8H2,(H,24,25)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5596 kcal/mol

Physical Properties
Molecular Weight: 366.746 g/mol	logS: -5.28132	SlogP: 4.4235	Reactive groups: 0

Topological Properties
Globularity: 0.232942	Sterimol/B1: 3.63847	Sterimol/B2: 4.92983	Sterimol/B3: 5.54295
Sterimol/B4: 5.7265	Sterimol/L: 13.3578

Surface and Volume Properties
Accessible surface: 550.8	Positive charged surface: 199.355	Negative charged surface: 349.664	Volume: 303.375
Hydrophobic surface: 327.389	Hydrophilic surface: 223.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01208967
COMGENEX-ZINC06776716