MMsINC Database Search


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MMsINC code: MMs03761152

Type: Neutral
Formula: C₁₈H₁₁ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(C#Cc2cc(OC)ccc2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C18H11ClF3NO3/c1-25-13-4-2-3-11(9-13)7-8-17(18(20,21)22)14-10-12(19)5-6-15(14)23-16(24)26-17/h2-6,9-10H,1H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5983 kcal/mol

Physical Properties
Molecular Weight: 381.737 g/mol	logS: -6.34999	SlogP: 5.45141	Reactive groups: 0

Topological Properties
Globularity: 0.0517392	Sterimol/B1: 3.06504	Sterimol/B2: 4.34152	Sterimol/B3: 4.37131
Sterimol/B4: 6.24298	Sterimol/L: 14.9186

Surface and Volume Properties
Accessible surface: 579.916	Positive charged surface: 251.075	Negative charged surface: 328.841	Volume: 306.625
Hydrophobic surface: 400.084	Hydrophilic surface: 179.832

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

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.