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MMsINC code: MMs01469727

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(Cc1ccccc1)c1ccccc1C(OCC(=O)NCC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5344 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.48821	SlogP: 3.461	Reactive groups: 0

Topological Properties
Globularity: 0.0342035	Sterimol/B1: 2.62345	Sterimol/B2: 4.62576	Sterimol/B3: 4.69244
Sterimol/B4: 8.74151	Sterimol/L: 17.7341

Surface and Volume Properties
Accessible surface: 665.018	Positive charged surface: 424.268	Negative charged surface: 240.75	Volume: 342.25
Hydrophobic surface: 539.969	Hydrophilic surface: 125.049

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.