MMsINC Database Search


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MMsINC code: MMs01417776

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

InChI=1/C17H15F2NO3/c1-2-11-6-8-12(9-7-11)20-15(21)10-23-17(22)16-13(18)4-3-5-14(16)19/h3-9H,2,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3701 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -5.34214	SlogP: 3.32267	Reactive groups: 0

Topological Properties
Globularity: 0.039885	Sterimol/B1: 2.70753	Sterimol/B2: 3.24898	Sterimol/B3: 4.33497
Sterimol/B4: 5.29622	Sterimol/L: 18.7171

Surface and Volume Properties
Accessible surface: 581.869	Positive charged surface: 317.933	Negative charged surface: 263.937	Volume: 286.75
Hydrophobic surface: 477.285	Hydrophilic surface: 104.584

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