MMsINC Database Search


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MMsINC code: MMs03070203

Type: Neutral
Formula: C₁₉H₁₈FNO₄

SMILES:

Fc1cc(-c2[nH]c3c(cc(OCC)cc3)c2CC(O)=O)c(OC)cc1

InChI:

InChI=1/C19H18FNO4/c1-3-25-12-5-6-16-13(9-12)14(10-18(22)23)19(21-16)15-8-11(20)4-7-17(15)24-2/h4-9,21H,3,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8311 kcal/mol

Physical Properties
Molecular Weight: 343.354 g/mol	logS: -4.82378	SlogP: 4.00837	Reactive groups: 0

Topological Properties
Globularity: 0.0685155	Sterimol/B1: 3.45767	Sterimol/B2: 4.0399	Sterimol/B3: 4.83188
Sterimol/B4: 5.47316	Sterimol/L: 17.2974

Surface and Volume Properties
Accessible surface: 574.436	Positive charged surface: 367.258	Negative charged surface: 203.629	Volume: 313.875
Hydrophobic surface: 456.02	Hydrophilic surface: 118.416

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.