MMsINC Database Search


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MMsINC code: MMs02122767

Type: Neutral
Formula: C₁₁H₉F₂NO₃

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)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8831 kcal/mol

Physical Properties
Molecular Weight: 241.193 g/mol	logS: -2.03634	SlogP: 1.624	Reactive groups: 0

Topological Properties
Globularity: 0.0418623	Sterimol/B1: 2.54643	Sterimol/B2: 3.10058	Sterimol/B3: 3.53404
Sterimol/B4: 5.54676	Sterimol/L: 14.3556

Surface and Volume Properties
Accessible surface: 430.713	Positive charged surface: 215.74	Negative charged surface: 214.972	Volume: 199.5
Hydrophobic surface: 274.629	Hydrophilic surface: 156.084

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02122768
KEYORGANICS-ZINC04105012