MMsINC Database Search


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MMsINC code: MMs01951654

Type: Neutral
Formula: C₂₁H₂₀FNO₃

SMILES:

Fc1ccc(cc1)C(CC(=O)NCc1occc1)c1ccc(OC)cc1

InChI:

InChI=1/C21H20FNO3/c1-25-18-10-6-16(7-11-18)20(15-4-8-17(22)9-5-15)13-21(24)23-14-19-3-2-12-26-19/h2-12,20H,13-14H2,1H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4691 kcal/mol

Physical Properties
Molecular Weight: 353.393 g/mol	logS: -4.98169	SlogP: 4.5321	Reactive groups: 0

Topological Properties
Globularity: 0.11681	Sterimol/B1: 2.20442	Sterimol/B2: 3.35542	Sterimol/B3: 5.34483
Sterimol/B4: 9.47058	Sterimol/L: 17.4678

Surface and Volume Properties
Accessible surface: 632.965	Positive charged surface: 376.533	Negative charged surface: 256.432	Volume: 338.5
Hydrophobic surface: 569.008	Hydrophilic surface: 63.957

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

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.