MMsINC Database Search


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MMsINC code: MMs02900380

Type: Ionized
Formula: C₁₀H₁₅FNO+

SMILES:

Fc1ccc(cc1)C[NH2+]CCCO

InChI:

InChI=1/C10H14FNO/c11-10-4-2-9(3-5-10)8-12-6-1-7-13/h2-5,12-13H,1,6-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1177 kcal/mol

Physical Properties
Molecular Weight: 184.234 g/mol	logS: -1.3952	SlogP: 0.5379	Reactive groups: 0

Topological Properties
Globularity: 0.077218	Sterimol/B1: 2.51394	Sterimol/B2: 2.96724	Sterimol/B3: 3.29157
Sterimol/B4: 4.87207	Sterimol/L: 14.163

Surface and Volume Properties
Accessible surface: 416.1	Positive charged surface: 285.698	Negative charged surface: 130.401	Volume: 189.25
Hydrophobic surface: 333.876	Hydrophilic surface: 82.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02900379
PUBCHEM-ZINC02555533