MMsINC Database Search


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MMsINC code: MMs01463857

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C18H18FNO4/c1-13-3-2-4-16(9-13)23-12-18(22)24-11-17(21)20-10-14-5-7-15(19)8-6-14/h2-9H,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5724 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -4.5528	SlogP: 2.63892	Reactive groups: 1

Topological Properties
Globularity: 0.0207485	Sterimol/B1: 2.39906	Sterimol/B2: 3.61723	Sterimol/B3: 3.62141
Sterimol/B4: 5.77695	Sterimol/L: 21.7799

Surface and Volume Properties
Accessible surface: 630.34	Positive charged surface: 365.596	Negative charged surface: 264.744	Volume: 313.75
Hydrophobic surface: 523.211	Hydrophilic surface: 107.129

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.