MMsINC Database Search


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MMsINC code: MMs00003442

Type: Neutral
Formula: C₁₁H₁₁FN₂O₂

SMILES:

Fc1cc2c([nH]cc2CC(N)C(O)=O)cc1

InChI:

InChI=1/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1651 kcal/mol

Physical Properties
Molecular Weight: 222.219 g/mol	logS: -1.69199	SlogP: 1.26137	Reactive groups: 0

Topological Properties
Globularity: 0.0621081	Sterimol/B1: 2.95253	Sterimol/B2: 3.15806	Sterimol/B3: 3.73509
Sterimol/B4: 5.3004	Sterimol/L: 12.4378

Surface and Volume Properties
Accessible surface: 409.114	Positive charged surface: 227.966	Negative charged surface: 176.996	Volume: 198.375
Hydrophobic surface: 228.289	Hydrophilic surface: 180.825

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.