MMsINC Database Search


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MMsINC code: MMs03572439

Type: Ionized
Formula: C₁₁H₄ClF₃NO₃-

SMILES:

Clc1c2NC=C(C(=O)[O-])C(=O)c2c(cc1)C(F)(F)F

InChI:

InChI=1/C11H5ClF3NO3/c12-6-2-1-5(11(13,14)15)7-8(6)16-3-4(9(7)17)10(18)19/h1-3H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.147 kcal/mol

Physical Properties
Molecular Weight: 290.604 g/mol	logS: -3.96438	SlogP: 1.9123	Reactive groups: 1

Topological Properties
Globularity: 0.0326566	Sterimol/B1: 2.67396	Sterimol/B2: 2.84458	Sterimol/B3: 4.48054
Sterimol/B4: 5.73803	Sterimol/L: 11.4089

Surface and Volume Properties
Accessible surface: 411.459	Positive charged surface: 114.254	Negative charged surface: 297.206	Volume: 204.375
Hydrophobic surface: 190.474	Hydrophilic surface: 220.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03572438
PUBCHEM-ZINC06161173