MMsINC Database Search


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MMsINC code: MMs02154697

Type: Neutral
Formula: C₁₄H₆Cl₂F₃NO₄

SMILES:

Clc1cc(ccc1Cl)C(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6323 kcal/mol

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

Topological Properties
Globularity: 0.0810363	Sterimol/B1: 2.46523	Sterimol/B2: 3.94177	Sterimol/B3: 5.09133
Sterimol/B4: 6.13204	Sterimol/L: 16.505

Surface and Volume Properties
Accessible surface: 529.67	Positive charged surface: 131.778	Negative charged surface: 397.892	Volume: 273.5
Hydrophobic surface: 334.573	Hydrophilic surface: 195.097

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.