MMsINC Database Search


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MMsINC code: MMs00647236

Type: Neutral
Formula: C₁₆H₁₁ClF₄N₂O₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(OCC(F)(F)C(F)F)cc1

InChI:

InChI=1/C16H11ClF4N2O4/c17-12-6-1-9(7-13(12)23(25)26)14(24)22-10-2-4-11(5-3-10)27-8-16(20,21)15(18)19/h1-7,15H,8H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.104 kcal/mol

Physical Properties
Molecular Weight: 406.719 g/mol	logS: -6.16122	SlogP: 5.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0199397	Sterimol/B1: 2.61441	Sterimol/B2: 3.48545	Sterimol/B3: 3.69707
Sterimol/B4: 4.99397	Sterimol/L: 19.6627

Surface and Volume Properties
Accessible surface: 592.976	Positive charged surface: 213.458	Negative charged surface: 379.518	Volume: 306
Hydrophobic surface: 349.776	Hydrophilic surface: 243.2

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.