MMsINC Database Search


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MMsINC code: MMs00488979

Type: Neutral
Formula: C₁₉H₁₆FNO₄

SMILES:

Fc1ccc(N2CC(CC2=O)C(OCC(=O)c2ccccc2)=O)cc1

InChI:

InChI=1/C19H16FNO4/c20-15-6-8-16(9-7-15)21-11-14(10-18(21)23)19(24)25-12-17(22)13-4-2-1-3-5-13/h1-9,14H,10-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6931 kcal/mol

Physical Properties
Molecular Weight: 341.338 g/mol	logS: -4.07062	SlogP: 2.6047	Reactive groups: 0

Topological Properties
Globularity: 0.0152564	Sterimol/B1: 2.28139	Sterimol/B2: 3.50914	Sterimol/B3: 3.73388
Sterimol/B4: 4.87678	Sterimol/L: 20.346

Surface and Volume Properties
Accessible surface: 593.378	Positive charged surface: 319.323	Negative charged surface: 274.055	Volume: 309.75
Hydrophobic surface: 486.855	Hydrophilic surface: 106.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.