MMsINC Database Search


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MMsINC code: MMs01197819

Type: Neutral
Formula: C₁₈H₂₀FNO₄

SMILES:

Fc1ccc(OCC(=O)c2c(C)c(n(CC)c2C)C(OC)=O)cc1

InChI:

InChI=1/C18H20FNO4/c1-5-20-12(3)16(11(2)17(20)18(22)23-4)15(21)10-24-14-8-6-13(19)7-9-14/h6-9H,5,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7461 kcal/mol

Physical Properties
Molecular Weight: 333.359 g/mol	logS: -3.50244	SlogP: 3.57864	Reactive groups: 0

Topological Properties
Globularity: 0.0732785	Sterimol/B1: 2.56008	Sterimol/B2: 3.8448	Sterimol/B3: 4.62951
Sterimol/B4: 6.71459	Sterimol/L: 17.6597

Surface and Volume Properties
Accessible surface: 602.2	Positive charged surface: 368.314	Negative charged surface: 233.886	Volume: 316.25
Hydrophobic surface: 508.584	Hydrophilic surface: 93.616

Pharmacophoric Properties
Hydrogen bond donors: 0	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.