MMsINC Database Search


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MMsINC code: MMs03129027

Type: Neutral
Formula: C₁₆H₉ClF₃NO₃

SMILES:

Clc1ccc(cc1-c1oc(cc1)\C=C(/C#N)\C(OC)=O)C(F)(F)F

InChI:

InChI=1/C16H9ClF3NO3/c1-23-15(22)9(8-21)6-11-3-5-14(24-11)12-7-10(16(18,19)20)2-4-13(12)17/h2-7H,1H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.412 kcal/mol

Physical Properties
Molecular Weight: 355.699 g/mol	logS: -6.59698	SlogP: 5.01028	Reactive groups: 0

Topological Properties
Globularity: 0.0706053	Sterimol/B1: 2.29603	Sterimol/B2: 2.99509	Sterimol/B3: 3.6312
Sterimol/B4: 8.37792	Sterimol/L: 14.662

Surface and Volume Properties
Accessible surface: 524.732	Positive charged surface: 210.08	Negative charged surface: 314.652	Volume: 282.625
Hydrophobic surface: 315.348	Hydrophilic surface: 209.384

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.