MMsINC Database Search


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MMsINC code: MMs01328556

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H16FNO3/c1-12-2-6-14(7-3-12)17(21)22-11-16(20)19-10-13-4-8-15(18)9-5-13/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5208 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.47598	SlogP: 2.87372	Reactive groups: 0

Topological Properties
Globularity: 0.0279943	Sterimol/B1: 2.95855	Sterimol/B2: 3.61791	Sterimol/B3: 3.6207
Sterimol/B4: 4.85917	Sterimol/L: 19.9182

Surface and Volume Properties
Accessible surface: 578.651	Positive charged surface: 326.138	Negative charged surface: 252.513	Volume: 286.375
Hydrophobic surface: 483.437	Hydrophilic surface: 95.214

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.