MMsINC Database Search


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MMsINC code: MMs01350992

Type: Neutral
Formula: C₁₁H₁₁F₂NO

SMILES:

Fc1cc(F)ccc1NC(=O)C1CCC1

InChI:

InChI=1/C11H11F2NO/c12-8-4-5-10(9(13)6-8)14-11(15)7-2-1-3-7/h4-7H,1-3H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2533 kcal/mol

Physical Properties
Molecular Weight: 211.211 g/mol	logS: -3.00101	SlogP: 2.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0691558	Sterimol/B1: 2.513	Sterimol/B2: 3.25991	Sterimol/B3: 3.26659
Sterimol/B4: 5.42339	Sterimol/L: 12.6686

Surface and Volume Properties
Accessible surface: 402.784	Positive charged surface: 105.472	Negative charged surface: 129.097	Volume: 188.25
Hydrophobic surface: 370.331	Hydrophilic surface: 32.453

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.