MMsINC Database Search


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MMsINC code: MMs02273542

Type: Neutral
Formula: C₁₃H₁₅F₂NO₃

SMILES:

FCCN(CCF)c1ccc(cc1)CC(=O)C(O)=O

InChI:

InChI=1/C13H15F2NO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2167 kcal/mol

Physical Properties
Molecular Weight: 271.263 g/mol	logS: -2.32189	SlogP: 1.62817	Reactive groups: 1

Topological Properties
Globularity: 0.0747858	Sterimol/B1: 3.15555	Sterimol/B2: 3.21356	Sterimol/B3: 3.25914
Sterimol/B4: 6.2701	Sterimol/L: 14.1968

Surface and Volume Properties
Accessible surface: 484.255	Positive charged surface: 286.537	Negative charged surface: 197.718	Volume: 242.25
Hydrophobic surface: 261.203	Hydrophilic surface: 223.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02273543
NCID-ZINC01627309