MMsINC Database Search


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MMsINC code: MMs02122764

Type: Ionized
Formula: C₁₁H₈F₂NO₃-

SMILES:

Fc1cc(NC(=O)C2CC2C(=O)[O-])cc(F)c1

InChI:

InChI=1/C11H9F2NO3/c12-5-1-6(13)3-7(2-5)14-10(15)8-4-9(8)11(16)17/h1-3,8-9H,4H2,(H,14,15)(H,16,17)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.72467 kcal/mol

Physical Properties
Molecular Weight: 240.185 g/mol	logS: -2.29679	SlogP: 0.2893	Reactive groups: 0

Topological Properties
Globularity: 0.0394019	Sterimol/B1: 2.70634	Sterimol/B2: 3.0172	Sterimol/B3: 3.26723
Sterimol/B4: 5.21945	Sterimol/L: 12.4135

Surface and Volume Properties
Accessible surface: 407.047	Positive charged surface: 180.484	Negative charged surface: 226.562	Volume: 196.125
Hydrophobic surface: 281.71	Hydrophilic surface: 125.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02122763
KEYORGANICS-ZINC04105010