MMsINC Database Search


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MMsINC code: MMs01443280

Type: Neutral
Formula: C₂₀H₂₀FNO₅

SMILES:

Fc1ccc(NC(=O)COC(=O)c2ccc(OCC3OCCC3)cc2)cc1

InChI:

InChI=1/C20H20FNO5/c21-15-5-7-16(8-6-15)22-19(23)13-27-20(24)14-3-9-17(10-4-14)26-12-18-2-1-11-25-18/h3-10,18H,1-2,11-13H2,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.296 kcal/mol

Physical Properties
Molecular Weight: 373.38 g/mol	logS: -4.80342	SlogP: 3.179	Reactive groups: 0

Topological Properties
Globularity: 0.0172924	Sterimol/B1: 2.51864	Sterimol/B2: 2.95452	Sterimol/B3: 3.6998
Sterimol/B4: 8.30241	Sterimol/L: 21.1078

Surface and Volume Properties
Accessible surface: 668.121	Positive charged surface: 420.061	Negative charged surface: 248.06	Volume: 343.125
Hydrophobic surface: 566.805	Hydrophilic surface: 101.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.