MMsINC Database Search


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MMsINC code: MMs03072233

Type: Ionized
Formula: C₁₇H₉ClF₂NO₂-

SMILES:

Clc1c2c(nc(cc2C(=O)[O-])-c2ccc(F)cc2F)c(cc1)C

InChI:

InChI=1/C17H10ClF2NO2/c1-8-2-5-12(18)15-11(17(22)23)7-14(21-16(8)15)10-4-3-9(19)6-13(10)20/h2-7H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3143 kcal/mol

Physical Properties
Molecular Weight: 332.713 g/mol	logS: -6.08317	SlogP: 3.50532	Reactive groups: 0

Topological Properties
Globularity: 0.0557473	Sterimol/B1: 2.29236	Sterimol/B2: 2.66364	Sterimol/B3: 3.70156
Sterimol/B4: 8.8069	Sterimol/L: 14.533

Surface and Volume Properties
Accessible surface: 510.253	Positive charged surface: 199.402	Negative charged surface: 301.556	Volume: 275.5
Hydrophobic surface: 424.725	Hydrophilic surface: 85.528

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:

MMs03072232
PUBCHEM-ZINC03757652