MMsINC Database Search


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MMsINC code: MMs03071259

Type: Ionized
Formula: C₁₇H₇Cl₂F₃NO₂-

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cccc2C(F)(F)F)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H8Cl2F3NO2/c18-12-5-4-8(6-13(12)19)14-7-10(16(24)25)9-2-1-3-11(15(9)23-14)17(20,21)22/h1-7H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6316 kcal/mol

Physical Properties
Molecular Weight: 385.148 g/mol	logS: -7.12358	SlogP: 4.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0350239	Sterimol/B1: 3.04423	Sterimol/B2: 3.24641	Sterimol/B3: 5.23547
Sterimol/B4: 6.27626	Sterimol/L: 15.419

Surface and Volume Properties
Accessible surface: 542.352	Positive charged surface: 142.772	Negative charged surface: 389.222	Volume: 294.375
Hydrophobic surface: 359.967	Hydrophilic surface: 182.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071258
PUBCHEM-ZINC03756608