MMsINC Database Search


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MMsINC code: MMs01430588

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1ccccc1C(C)(C)C

InChI:

InChI=1/C20H23NO4/c1-20(2,3)16-6-4-5-7-17(16)21-18(23)13-25-19(24)15-10-8-14(12-22)9-11-15/h4-11,22H,12-13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.673 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.24019	SlogP: 3.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0284099	Sterimol/B1: 2.79196	Sterimol/B2: 3.23105	Sterimol/B3: 4.11796
Sterimol/B4: 6.65827	Sterimol/L: 18.8937

Surface and Volume Properties
Accessible surface: 626.221	Positive charged surface: 385.249	Negative charged surface: 240.972	Volume: 337.875
Hydrophobic surface: 446.909	Hydrophilic surface: 179.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.