MMsINC Database Search


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MMsINC code: MMs02348180

Type: Neutral
Formula: C₁₁H₁₄FNO₂

SMILES:

FCCNc1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C11H14FNO2/c12-6-7-13-10-3-1-2-9(8-10)4-5-11(14)15/h1-3,8,13H,4-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0316 kcal/mol

Physical Properties
Molecular Weight: 211.236 g/mol	logS: -1.41782	SlogP: 2.08517	Reactive groups: 1

Topological Properties
Globularity: 0.0453184	Sterimol/B1: 2.52697	Sterimol/B2: 2.74284	Sterimol/B3: 3.13558
Sterimol/B4: 5.98048	Sterimol/L: 14.9859

Surface and Volume Properties
Accessible surface: 439.593	Positive charged surface: 276.037	Negative charged surface: 163.556	Volume: 203.5
Hydrophobic surface: 280.164	Hydrophilic surface: 159.429

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02348181
NCID-ZINC01724141