MMsINC Database Search


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MMsINC code: MMs02840438

Type: Ionized
Formula: C₁₁H₁₇FNO+

SMILES:

Fc1cc(ccc1)C(O)C[NH2+]CCC

InChI:

InChI=1/C11H16FNO/c1-2-6-13-8-11(14)9-4-3-5-10(12)7-9/h3-5,7,11,13-14H,2,6,8H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0735 kcal/mol

Physical Properties
Molecular Weight: 198.261 g/mol	logS: -1.72241	SlogP: 0.928	Reactive groups: 0

Topological Properties
Globularity: 0.0666016	Sterimol/B1: 2.5966	Sterimol/B2: 3.75935	Sterimol/B3: 4.15957
Sterimol/B4: 4.24505	Sterimol/L: 14.8659

Surface and Volume Properties
Accessible surface: 439.503	Positive charged surface: 302.667	Negative charged surface: 136.836	Volume: 205.75
Hydrophobic surface: 353.364	Hydrophilic surface: 86.139

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:

MMs02840437
PUBCHEM-ZINC01997835