MMsINC Database Search


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MMsINC code: MMs00515028

Type: Neutral
Formula: C₂₁H₂₀FNO₃

SMILES:

Fc1cc(NC=2CC(C(C(OCC)=O)C(=O)C=2)c2ccccc2)ccc1

InChI:

InChI=1/C21H20FNO3/c1-2-26-21(25)20-18(14-7-4-3-5-8-14)12-17(13-19(20)24)23-16-10-6-9-15(22)11-16/h3-11,13,18,20,23H,2,12H2,1H3/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6954 kcal/mol

Physical Properties
Molecular Weight: 353.393 g/mol	logS: -4.60559	SlogP: 4.0574	Reactive groups: 1

Topological Properties
Globularity: 0.285822	Sterimol/B1: 2.15047	Sterimol/B2: 3.72146	Sterimol/B3: 5.77677
Sterimol/B4: 9.44455	Sterimol/L: 14.009

Surface and Volume Properties
Accessible surface: 600.477	Positive charged surface: 351.637	Negative charged surface: 248.84	Volume: 332.125
Hydrophobic surface: 508.914	Hydrophilic surface: 91.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.