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MMsINC code: MMs00722729

Type: Ionized
Formula: C₁₃H₁₈FN₂O₂+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)CCO

InChI:

InChI=1/C13H17FN2O2/c14-12-3-1-2-11(10-12)13(18)16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4349 kcal/mol

Physical Properties
Molecular Weight: 253.297 g/mol	logS: -1.5398	SlogP: -0.8413	Reactive groups: 0

Topological Properties
Globularity: 0.12583	Sterimol/B1: 2.61253	Sterimol/B2: 2.76943	Sterimol/B3: 5.04044
Sterimol/B4: 5.41818	Sterimol/L: 14.1081

Surface and Volume Properties
Accessible surface: 473.577	Positive charged surface: 340.67	Negative charged surface: 132.907	Volume: 244
Hydrophobic surface: 378.03	Hydrophilic surface: 95.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00722728
CHEMBRIDGE-ZINC02835778