MMsINC Database Search


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MMsINC code: MMs01965059

Type: Neutral
Formula: C₂₁H₂₀FNO₄

SMILES:

Fc1cc(ccc1)\C=C/1\Oc2c(C\1=O)c(cc(O)c2CN1CCOCC1)C

InChI:

InChI=1/C21H20FNO4/c1-13-9-17(24)16(12-23-5-7-26-8-6-23)21-19(13)20(25)18(27-21)11-14-3-2-4-15(22)10-14/h2-4,9-11,24H,5-8,12H2,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.928 kcal/mol

Physical Properties
Molecular Weight: 369.392 g/mol	logS: -5.11837	SlogP: 3.55452	Reactive groups: 1

Topological Properties
Globularity: 0.118478	Sterimol/B1: 2.15727	Sterimol/B2: 3.84459	Sterimol/B3: 3.92428
Sterimol/B4: 11.0435	Sterimol/L: 14.5211

Surface and Volume Properties
Accessible surface: 584.942	Positive charged surface: 377.575	Negative charged surface: 207.367	Volume: 342.375
Hydrophobic surface: 488.661	Hydrophilic surface: 96.281

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

MMs01965060
IBS-ZINC06669695