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PUBCHEM-ZINC06525086

MMsINC code: MMs03783098

Type: Ionized
Formula: C₈H₁₁FNO+

SMILES:

Fc1ccc(cc1O)CC[NH3+]

InChI:

InChI=1/C8H10FNO/c9-7-2-1-6(3-4-10)5-8(7)11/h1-2,5,11H,3-4,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3311 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.18 g/mol	logS: -1.01991	SlogP: 0.31567	Reactive groups: 0

Topological Properties
Globularity: 0.0650592	Sterimol/B1: 2.55129	Sterimol/B2: 2.6502	Sterimol/B3: 2.92558
Sterimol/B4: 5.22809	Sterimol/L: 11.2045

Surface and Volume Properties
Accessible surface: 349.383	Positive charged surface: 242.483	Negative charged surface: 106.901	Volume: 151.625
Hydrophobic surface: 220.62	Hydrophilic surface: 128.763

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

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Parent related molecule:

MMs03783097
PUBCHEM-ZINC06525086