MMsINC Database Search


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MMsINC code: MMs02154696

Type: Neutral
Formula: C₁₄H₆ClF₄NO₄

SMILES:

Clc1cccc(F)c1C(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)=O

InChI:

InChI=1/C14H6ClF4NO4/c15-8-2-1-3-9(16)12(8)13(21)24-11-5-4-7(14(17,18)19)6-10(11)20(22)23/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.701 kcal/mol

Physical Properties
Molecular Weight: 363.65 g/mol	logS: -6.37499	SlogP: 4.9368	Reactive groups: 0

Topological Properties
Globularity: 0.018211	Sterimol/B1: 2.49374	Sterimol/B2: 3.32816	Sterimol/B3: 4.68461
Sterimol/B4: 5.34912	Sterimol/L: 15.296

Surface and Volume Properties
Accessible surface: 501.906	Positive charged surface: 143.563	Negative charged surface: 358.343	Volume: 259.75
Hydrophobic surface: 310.03	Hydrophilic surface: 191.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.