MMsINC Database Search


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MMsINC code: MMs02862758

Type: Ionized
Formula: C₁₈H₂₉FNO₂+

SMILES:

Fc1ccc(cc1)C(OCCC[NH+](CCCC)CCCC)=O

InChI:

InChI=1/C18H28FNO2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5782 kcal/mol

Physical Properties
Molecular Weight: 310.433 g/mol	logS: -4.22526	SlogP: 2.8577	Reactive groups: 0

Topological Properties
Globularity: 0.0778525	Sterimol/B1: 2.50432	Sterimol/B2: 3.26999	Sterimol/B3: 4.37662
Sterimol/B4: 10.575	Sterimol/L: 17.0261

Surface and Volume Properties
Accessible surface: 653.922	Positive charged surface: 462.582	Negative charged surface: 191.341	Volume: 334.375
Hydrophobic surface: 560.493	Hydrophilic surface: 93.429

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:

MMs02862757
PUBCHEM-ZINC02040595