MMsINC Database Search


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MMsINC code: MMs01976600

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1ccc(cc1)-c1c(C(OC)=O)c(nc(C)c1C(OC)=O)C

InChI:

InChI=1/C17H16FNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4749 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -4.23834	SlogP: 3.07774	Reactive groups: 0

Topological Properties
Globularity: 0.130435	Sterimol/B1: 2.4509	Sterimol/B2: 3.56072	Sterimol/B3: 3.68883
Sterimol/B4: 10.0165	Sterimol/L: 13.1486

Surface and Volume Properties
Accessible surface: 536.962	Positive charged surface: 356.216	Negative charged surface: 179.06	Volume: 290.625
Hydrophobic surface: 476.456	Hydrophilic surface: 60.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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.