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MMsINC code: MMs01417997

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C20H23NO5/c1-13(2)14-8-10-15(11-9-14)21-18(22)12-26-20(23)19-16(24-3)6-5-7-17(19)25-4/h5-11,13H,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.053 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -5.36816	SlogP: 3.6227	Reactive groups: 0

Topological Properties
Globularity: 0.0611902	Sterimol/B1: 3.64557	Sterimol/B2: 4.27179	Sterimol/B3: 5.00436
Sterimol/B4: 6.85659	Sterimol/L: 18.9127

Surface and Volume Properties
Accessible surface: 668.52	Positive charged surface: 471.218	Negative charged surface: 197.302	Volume: 349
Hydrophobic surface: 540.004	Hydrophilic surface: 128.516

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