MMsINC Database Search


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MMsINC code: MMs02859480

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1cc2[nH]cc(c2cc1OC)CCNC(=O)C

InChI:

InChI=1/C13H15FN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2698 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -2.2351	SlogP: 1.99417	Reactive groups: 0

Topological Properties
Globularity: 0.0582859	Sterimol/B1: 3.37529	Sterimol/B2: 3.37736	Sterimol/B3: 5.08116
Sterimol/B4: 5.90316	Sterimol/L: 14.2263

Surface and Volume Properties
Accessible surface: 481.184	Positive charged surface: 320.184	Negative charged surface: 156.001	Volume: 234
Hydrophobic surface: 370.028	Hydrophilic surface: 111.156

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

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.