MMsINC Database Search


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MMsINC code: MMs00752193

Type: Ionized
Formula: C₁₁H₈F₂NO₃-

SMILES:

Fc1cc(N2CC(CC2=O)C(=O)[O-])ccc1F

InChI:

InChI=1/C11H9F2NO3/c12-8-2-1-7(4-9(8)13)14-5-6(11(16)17)3-10(14)15/h1-2,4,6H,3,5H2,(H,16,17)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6203 kcal/mol

Physical Properties
Molecular Weight: 240.185 g/mol	logS: -2.11447	SlogP: 0.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0309607	Sterimol/B1: 2.70834	Sterimol/B2: 2.96281	Sterimol/B3: 3.18758
Sterimol/B4: 5.31268	Sterimol/L: 13.258

Surface and Volume Properties
Accessible surface: 401.759	Positive charged surface: 189.097	Negative charged surface: 212.662	Volume: 192.375
Hydrophobic surface: 278.92	Hydrophilic surface: 122.839

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

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:

MMs00752192
CHEMBRIDGE-ZINC03104987