MMsINC Database Search


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MMsINC code: MMs02154667

Type: Neutral
Formula: C₁₄H₆Cl₂F₃NO₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)=O

InChI:

InChI=1/C14H6Cl2F3NO4/c15-8-2-3-9(10(16)6-8)13(21)24-12-4-1-7(14(17,18)19)5-11(12)20(22)23/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.531 kcal/mol

Physical Properties
Molecular Weight: 380.105 g/mol	logS: -6.8143	SlogP: 5.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0815879	Sterimol/B1: 2.39473	Sterimol/B2: 3.18817	Sterimol/B3: 5.29322
Sterimol/B4: 6.40557	Sterimol/L: 16.4605

Surface and Volume Properties
Accessible surface: 528.845	Positive charged surface: 137.13	Negative charged surface: 391.715	Volume: 273.5
Hydrophobic surface: 342.499	Hydrophilic surface: 186.346

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.