MMsINC Database Search


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MMsINC code: MMs01430498

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

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

InChI:

InChI=1/C17H16FNO4/c18-15-7-3-12(4-8-15)9-19-16(21)11-23-17(22)14-5-1-13(10-20)2-6-14/h1-8,20H,9-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4086 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -3.77308	SlogP: 2.324	Reactive groups: 0

Topological Properties
Globularity: 0.028036	Sterimol/B1: 2.44	Sterimol/B2: 3.35187	Sterimol/B3: 4.43733
Sterimol/B4: 4.89009	Sterimol/L: 20.5069

Surface and Volume Properties
Accessible surface: 589.679	Positive charged surface: 347.924	Negative charged surface: 241.755	Volume: 293.125
Hydrophobic surface: 431.101	Hydrophilic surface: 158.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.