MMsINC Database Search


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MMsINC code: MMs00611174

Type: Neutral
Formula: C₁₄H₁₇F₂NO

SMILES:

Fc1cc(F)ccc1NC(=O)CCC1CCCC1

InChI:

InChI=1/C14H17F2NO/c15-11-6-7-13(12(16)9-11)17-14(18)8-5-10-3-1-2-4-10/h6-7,9-10H,1-5,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1551 kcal/mol

Physical Properties
Molecular Weight: 253.292 g/mol	logS: -4.86012	SlogP: 3.8737	Reactive groups: 0

Topological Properties
Globularity: 0.0350499	Sterimol/B1: 2.54699	Sterimol/B2: 3.05208	Sterimol/B3: 3.27451
Sterimol/B4: 5.54971	Sterimol/L: 15.9877

Surface and Volume Properties
Accessible surface: 485.293	Positive charged surface: 310.362	Negative charged surface: 174.932	Volume: 240
Hydrophobic surface: 445.56	Hydrophilic surface: 39.733

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.