MMsINC Database Search


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MMsINC code: MMs01314580

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C18H18FNO4/c1-13(24-16-5-3-2-4-6-16)18(22)23-12-17(21)20-11-14-7-9-15(19)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2583 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -4.40609	SlogP: 2.719	Reactive groups: 0

Topological Properties
Globularity: 0.037845	Sterimol/B1: 2.10964	Sterimol/B2: 2.56502	Sterimol/B3: 4.42308
Sterimol/B4: 5.36007	Sterimol/L: 20.8761

Surface and Volume Properties
Accessible surface: 616.453	Positive charged surface: 356.714	Negative charged surface: 259.739	Volume: 308
Hydrophobic surface: 497.48	Hydrophilic surface: 118.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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.