MMsINC Database Search


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MMsINC code: MMs01464512

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1cc(NC(=O)COC(=O)COc2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C18H18FNO4/c1-12-6-7-16(8-13(12)2)23-11-18(22)24-10-17(21)20-15-5-3-4-14(19)9-15/h3-9H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4506 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -5.08268	SlogP: 3.00324	Reactive groups: 1

Topological Properties
Globularity: 0.00942387	Sterimol/B1: 2.54712	Sterimol/B2: 2.72665	Sterimol/B3: 2.9036
Sterimol/B4: 5.45256	Sterimol/L: 20.4829

Surface and Volume Properties
Accessible surface: 614.964	Positive charged surface: 355.916	Negative charged surface: 259.048	Volume: 307.75
Hydrophobic surface: 515.287	Hydrophilic surface: 99.677

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.