MMsINC Database Search


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MMsINC code: MMs00643913

Type: Tautomer
Formula: C₁₆H₁₀ClF₃N₂O₄

SMILES:

Clc1ccc(cc1NC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F

InChI:

InChI=1/C16H10ClF3N2O4/c17-12-6-3-10(16(18,19)20)7-13(12)21-15(24)8-14(23)9-1-4-11(5-2-9)22(25)26/h1-7H,8H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.994 kcal/mol

Physical Properties
Molecular Weight: 386.713 g/mol	logS: -6.14921	SlogP: 4.79	Reactive groups: 0

Topological Properties
Globularity: 0.0126295	Sterimol/B1: 2.17952	Sterimol/B2: 2.96038	Sterimol/B3: 3.23675
Sterimol/B4: 6.99765	Sterimol/L: 18.0191

Surface and Volume Properties
Accessible surface: 575.166	Positive charged surface: 193.986	Negative charged surface: 381.18	Volume: 295.25
Hydrophobic surface: 327.912	Hydrophilic surface: 247.254

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

search links for this molecule:

Parent related molecule:

MMs00643911
CHEMBRIDGE-ZINC00756496