MMsINC Database Search


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MMsINC code: MMs01578929

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H23NO4/c1-13-8-14(2)19(15(3)9-13)20(23)25-12-18(22)21-11-16-6-5-7-17(10-16)24-4/h5-10H,11-12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3974 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.17922	SlogP: 3.36006	Reactive groups: 0

Topological Properties
Globularity: 0.0284082	Sterimol/B1: 2.72861	Sterimol/B2: 4.56389	Sterimol/B3: 4.73121
Sterimol/B4: 4.91633	Sterimol/L: 20.6351

Surface and Volume Properties
Accessible surface: 656.27	Positive charged surface: 424.638	Negative charged surface: 231.632	Volume: 341
Hydrophobic surface: 563.201	Hydrophilic surface: 93.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.