MMsINC Database Search


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MMsINC code: MMs01610583

Type: Neutral
Formula: C₁₆H₁₁ClF₃NO₄

SMILES:

Clc1ccc(NC(=O)COC(=O)\C=C\c2occc2)cc1C(F)(F)F

InChI:

InChI=1/C16H11ClF3NO4/c17-13-5-3-10(8-12(13)16(18,19)20)21-14(22)9-25-15(23)6-4-11-2-1-7-24-11/h1-8H,9H2,(H,21,22)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6026 kcal/mol

Physical Properties
Molecular Weight: 373.714 g/mol	logS: -5.81127	SlogP: 4.4584	Reactive groups: 0

Topological Properties
Globularity: 0.0150135	Sterimol/B1: 3.17995	Sterimol/B2: 3.28779	Sterimol/B3: 3.86844
Sterimol/B4: 4.47634	Sterimol/L: 20.2958

Surface and Volume Properties
Accessible surface: 597.774	Positive charged surface: 240.052	Negative charged surface: 357.722	Volume: 296.375
Hydrophobic surface: 406.245	Hydrophilic surface: 191.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.