MMsINC Database Search


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MMsINC code: MMs01547177

Type: Neutral
Formula: C₂₀H₁₈F₃NO₅

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)\C=C\c1cc(OC)c(OC(F)F)cc1

InChI:

InChI=1/C20H18F3NO5/c1-27-17-10-13(4-8-16(17)29-20(22)23)5-9-19(26)28-12-18(25)24-11-14-2-6-15(21)7-3-14/h2-10,20H,11-12H2,1H3,(H,24,25)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7679 kcal/mol

Physical Properties
Molecular Weight: 409.36 g/mol	logS: -4.69251	SlogP: 3.9948	Reactive groups: 0

Topological Properties
Globularity: 0.017634	Sterimol/B1: 2.01975	Sterimol/B2: 3.61878	Sterimol/B3: 3.62073
Sterimol/B4: 7.57368	Sterimol/L: 22.5129

Surface and Volume Properties
Accessible surface: 699.485	Positive charged surface: 396.749	Negative charged surface: 302.736	Volume: 353.875
Hydrophobic surface: 503.525	Hydrophilic surface: 195.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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.