MMsINC Database Search


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MMsINC code: MMs02697571

Type: Neutral
Formula: C₁₀H₁₁F₂NO

SMILES:

Fc1cc(F)ccc1NC(=O)CCC

InChI:

InChI=1/C10H11F2NO/c1-2-3-10(14)13-9-5-4-7(11)6-8(9)12/h4-6H,2-3H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7835 kcal/mol

Physical Properties
Molecular Weight: 199.2 g/mol	logS: -2.90128	SlogP: 2.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0288568	Sterimol/B1: 2.66289	Sterimol/B2: 2.88158	Sterimol/B3: 3.87742
Sterimol/B4: 4.15167	Sterimol/L: 13.7173

Surface and Volume Properties
Accessible surface: 394.59	Positive charged surface: 230.224	Negative charged surface: 164.366	Volume: 179.625
Hydrophobic surface: 331.052	Hydrophilic surface: 63.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.