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MMsINC code: MMs01252457

Type: Neutral
Formula: C₁₆H₁₈FNO

SMILES:

Fc1ccc(cc1)CCNCC(O)c1ccccc1

InChI:

InChI=1/C16H18FNO/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0093 kcal/mol

Physical Properties
Molecular Weight: 259.324 g/mol	logS: -3.04719	SlogP: 2.78687	Reactive groups: 0

Topological Properties
Globularity: 0.0681607	Sterimol/B1: 2.15885	Sterimol/B2: 3.45023	Sterimol/B3: 4.00327
Sterimol/B4: 4.6986	Sterimol/L: 16.9166

Surface and Volume Properties
Accessible surface: 525.101	Positive charged surface: 305.28	Negative charged surface: 219.82	Volume: 262.25
Hydrophobic surface: 470.753	Hydrophilic surface: 54.348

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

MMs01252458
ENAMINE-ZINC02616071