MMsINC Database Search


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MMsINC code: MMs02339957

Type: Neutral
Formula: C₁₃H₁₇F₂NO₂

SMILES:

FCCN(CCF)c1cc(ccc1)CCC(O)=O

InChI:

InChI=1/C13H17F2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7697 kcal/mol

Physical Properties
Molecular Weight: 257.28 g/mol	logS: -1.87246	SlogP: 2.44917	Reactive groups: 1

Topological Properties
Globularity: 0.0738497	Sterimol/B1: 2.36608	Sterimol/B2: 2.49286	Sterimol/B3: 3.61926
Sterimol/B4: 8.12683	Sterimol/L: 14.761

Surface and Volume Properties
Accessible surface: 478.703	Positive charged surface: 291.209	Negative charged surface: 187.494	Volume: 241.875
Hydrophobic surface: 289.815	Hydrophilic surface: 188.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02339958
NCID-ZINC01713475