MMsINC Database Search


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MMsINC code: MMs00774954

Type: Neutral
Formula: C₁₅H₁₆FNO

SMILES:

Fc1ccccc1CNCC(O)c1ccccc1

InChI:

InChI=1/C15H16FNO/c16-14-9-5-4-8-13(14)10-17-11-15(18)12-6-2-1-3-7-12/h1-9,15,17-18H,10-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1703 kcal/mol

Physical Properties
Molecular Weight: 245.297 g/mol	logS: -2.98572	SlogP: 3.0108	Reactive groups: 0

Topological Properties
Globularity: 0.0414964	Sterimol/B1: 2.86301	Sterimol/B2: 3.47489	Sterimol/B3: 3.57585
Sterimol/B4: 4.00114	Sterimol/L: 16.3575

Surface and Volume Properties
Accessible surface: 493.915	Positive charged surface: 279.981	Negative charged surface: 213.934	Volume: 245.875
Hydrophobic surface: 439.537	Hydrophilic surface: 54.378

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

MMs00774955
CHEMBRIDGE-ZINC04657614