MMsINC Database Search


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MMsINC code: MMs02134742

Type: Ionized
Formula: C₁₅H₁₇FNO+

SMILES:

Fc1ccc(cc1)C[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C15H16FNO/c16-14-8-6-12(7-9-14)10-17-11-15(18)13-4-2-1-3-5-13/h1-9,15,17-18H,10-11H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4969 kcal/mol

Physical Properties
Molecular Weight: 246.305 g/mol	logS: -2.96133	SlogP: 1.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0509245	Sterimol/B1: 3.02023	Sterimol/B2: 3.54605	Sterimol/B3: 3.59583
Sterimol/B4: 3.94134	Sterimol/L: 16.5778

Surface and Volume Properties
Accessible surface: 493.944	Positive charged surface: 304.205	Negative charged surface: 189.739	Volume: 250.125
Hydrophobic surface: 433.395	Hydrophilic surface: 60.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02134741
MAYBRIDGE-ZINC00118330