MMsINC Database Search


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MMsINC code: MMs01655523

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(N(C(=O)COC(=O)c2cccc(C)c2O)CC)cc1

InChI:

InChI=1/C18H18FNO4/c1-3-20(14-9-7-13(19)8-10-14)16(21)11-24-18(23)15-6-4-5-12(2)17(15)22/h4-10,22H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5094 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -4.07776	SlogP: 3.04962	Reactive groups: 0

Topological Properties
Globularity: 0.0400222	Sterimol/B1: 2.56133	Sterimol/B2: 2.72847	Sterimol/B3: 4.54547
Sterimol/B4: 7.57896	Sterimol/L: 18.0542

Surface and Volume Properties
Accessible surface: 591.592	Positive charged surface: 342.65	Negative charged surface: 248.942	Volume: 307.75
Hydrophobic surface: 475.896	Hydrophilic surface: 115.696

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.