MMsINC Database Search


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MMsINC code: MMs00303238

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1cc(ccc1)C(OCCCc1[nH]c2c(n1)cccc2)=O

InChI:

InChI=1/C17H15FN2O2/c18-13-6-3-5-12(11-13)17(21)22-10-4-9-16-19-14-7-1-2-8-15(14)20-16/h1-3,5-8,11H,4,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3515 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -4.34425	SlogP: 3.49157	Reactive groups: 0

Topological Properties
Globularity: 0.0244292	Sterimol/B1: 2.66139	Sterimol/B2: 3.79774	Sterimol/B3: 3.98272
Sterimol/B4: 4.81678	Sterimol/L: 18.7121

Surface and Volume Properties
Accessible surface: 570.421	Positive charged surface: 334.815	Negative charged surface: 235.606	Volume: 277.125
Hydrophobic surface: 487.333	Hydrophilic surface: 83.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.