MMsINC Database Search


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MMsINC code: MMs02122858

Type: Ionized
Formula: C₁₁H₉FNO₃-

SMILES:

Fc1ccccc1NC(=O)C1CC1C(=O)[O-]

InChI:

InChI=1/C11H10FNO3/c12-8-3-1-2-4-9(8)13-10(14)6-5-7(6)11(15)16/h1-4,6-7H,5H2,(H,13,14)(H,15,16)/p-1/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6065 kcal/mol

Physical Properties
Molecular Weight: 222.195 g/mol	logS: -2.00181	SlogP: 0.1502	Reactive groups: 0

Topological Properties
Globularity: 0.044269	Sterimol/B1: 2.8054	Sterimol/B2: 2.95763	Sterimol/B3: 3.20227
Sterimol/B4: 5.18828	Sterimol/L: 12.4609

Surface and Volume Properties
Accessible surface: 398.034	Positive charged surface: 199.009	Negative charged surface: 199.025	Volume: 192.875
Hydrophobic surface: 276.453	Hydrophilic surface: 121.581

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:

MMs02122857
KEYORGANICS-ZINC04105091