MMsINC Database Search


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MMsINC code: MMs01414000

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

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

InChI:

InChI=1/C17H16FNO4/c1-22-15-8-4-13(5-9-15)17(21)23-11-16(20)19-10-12-2-6-14(18)7-3-12/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)=66.6537 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -4.05244	SlogP: 2.5739	Reactive groups: 0

Topological Properties
Globularity: 0.0267206	Sterimol/B1: 1.969	Sterimol/B2: 3.61902	Sterimol/B3: 3.62026
Sterimol/B4: 6.05489	Sterimol/L: 20.5513

Surface and Volume Properties
Accessible surface: 589.946	Positive charged surface: 361.318	Negative charged surface: 228.628	Volume: 293.125
Hydrophobic surface: 483.555	Hydrophilic surface: 106.391

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