MMsINC Database Search


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MMsINC code: MMs00049409

Type: Neutral
Formula: C₇H₃ClF₃NO₂

SMILES:

Clc1ncc(C(O)=O)c(c1)C(F)(F)F

InChI:

InChI=1/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)3(2-12-5)6(13)14/h1-2H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2745 kcal/mol

Physical Properties
Molecular Weight: 225.553 g/mol	logS: -2.19824	SlogP: 2.7635	Reactive groups: 0

Topological Properties
Globularity: 0.0398549	Sterimol/B1: 2.63778	Sterimol/B2: 2.63937	Sterimol/B3: 4.08224
Sterimol/B4: 4.38767	Sterimol/L: 10.9764

Surface and Volume Properties
Accessible surface: 341.063	Positive charged surface: 116.833	Negative charged surface: 224.23	Volume: 152.625
Hydrophobic surface: 147.682	Hydrophilic surface: 193.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00049410
APOLLO-ZINC01529131