MMsINC Database Search


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MMsINC code: MMs01583812

Type: Neutral
Formula: C₁₅H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)C=1OC(=O)C(N=1)C1=NCCCCC1

InChI:

InChI=1/C15H15FN2O2/c16-11-7-5-10(6-8-11)14-18-13(15(19)20-14)12-4-2-1-3-9-17-12/h5-8,13H,1-4,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6885 kcal/mol

Physical Properties
Molecular Weight: 274.295 g/mol	logS: -4.07491	SlogP: 2.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0685659	Sterimol/B1: 3.45584	Sterimol/B2: 3.5453	Sterimol/B3: 3.79642
Sterimol/B4: 5.22327	Sterimol/L: 15.3936

Surface and Volume Properties
Accessible surface: 486.742	Positive charged surface: 302.539	Negative charged surface: 184.202	Volume: 252.125
Hydrophobic surface: 409.943	Hydrophilic surface: 76.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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.