MMsINC Database Search


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MMsINC code: MMs01417761

Type: Neutral
Formula: C₂₂H₁₇F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C22H17F2NO3/c23-17-12-7-13-18(24)20(17)22(27)28-14-19(26)25-21(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,21H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9868 kcal/mol

Physical Properties
Molecular Weight: 381.378 g/mol	logS: -6.06494	SlogP: 4.1229	Reactive groups: 0

Topological Properties
Globularity: 0.0818835	Sterimol/B1: 2.097	Sterimol/B2: 3.55101	Sterimol/B3: 4.04258
Sterimol/B4: 9.02689	Sterimol/L: 17.968

Surface and Volume Properties
Accessible surface: 656.976	Positive charged surface: 322.694	Negative charged surface: 334.281	Volume: 348.125
Hydrophobic surface: 584.452	Hydrophilic surface: 72.524

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.