MMsINC Database Search


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MMsINC code: MMs00352526

Type: Ionized
Formula: C₁₃H₁₇FNO₂+

SMILES:

Fc1ccc(cc1)C(OC1CC[NH+](CC1)C)=O

InChI:

InChI=1/C13H16FNO2/c1-15-8-6-12(7-9-15)17-13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6692 kcal/mol

Physical Properties
Molecular Weight: 238.282 g/mol	logS: -2.48747	SlogP: 0.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0530449	Sterimol/B1: 2.85396	Sterimol/B2: 3.51794	Sterimol/B3: 3.71528
Sterimol/B4: 3.83928	Sterimol/L: 15.2647

Surface and Volume Properties
Accessible surface: 463.553	Positive charged surface: 327.475	Negative charged surface: 136.078	Volume: 232
Hydrophobic surface: 385.681	Hydrophilic surface: 77.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00352525
ASINEX-ZINC04560840