MMsINC Database Search


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MMsINC code: MMs01439109

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCC(OCC(=O)NC(C)c1ccccc1)=O)c1ccccc1C

InChI:

InChI=1/C20H23NO4/c1-15-8-6-7-11-18(15)24-13-12-20(23)25-14-19(22)21-16(2)17-9-4-3-5-10-17/h3-11,16H,12-14H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0303 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.1535	SlogP: 3.28002	Reactive groups: 1

Topological Properties
Globularity: 0.0222932	Sterimol/B1: 1.969	Sterimol/B2: 3.12497	Sterimol/B3: 4.33784
Sterimol/B4: 6.76832	Sterimol/L: 21.3628

Surface and Volume Properties
Accessible surface: 667.703	Positive charged surface: 413.286	Negative charged surface: 254.417	Volume: 342.25
Hydrophobic surface: 568.66	Hydrophilic surface: 99.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.