MMsINC Database Search


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MMsINC code: MMs01473900

Type: Neutral
Formula: C₂₀H₂₀FNO₄

SMILES:

Fc1ccccc1\C=C\C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H20FNO4/c1-25-17-9-6-15(7-10-17)12-13-22-19(23)14-26-20(24)11-8-16-4-2-3-5-18(16)21/h2-11H,12-14H2,1H3,(H,22,23)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5776 kcal/mol

Physical Properties
Molecular Weight: 357.381 g/mol	logS: -4.61973	SlogP: 2.74957	Reactive groups: 0

Topological Properties
Globularity: 0.0186065	Sterimol/B1: 2.86742	Sterimol/B2: 2.92737	Sterimol/B3: 4.59092
Sterimol/B4: 5.90338	Sterimol/L: 23.5143

Surface and Volume Properties
Accessible surface: 675.589	Positive charged surface: 409.523	Negative charged surface: 266.066	Volume: 338.25
Hydrophobic surface: 566.778	Hydrophilic surface: 108.811

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.