MMsINC Database Search


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MMsINC code: MMs01233729

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC(=O)Nc1ccc(OCC)cc1)c1ccccc1OC

InChI:

InChI=1/C17H19NO4/c1-3-21-14-10-8-13(9-11-14)18-17(19)12-22-16-7-5-4-6-15(16)20-2/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.727 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.85966	SlogP: 3.1114	Reactive groups: 0

Topological Properties
Globularity: 0.0130015	Sterimol/B1: 2.70183	Sterimol/B2: 3.06115	Sterimol/B3: 4.52703
Sterimol/B4: 5.39461	Sterimol/L: 19.6876

Surface and Volume Properties
Accessible surface: 593.194	Positive charged surface: 404.502	Negative charged surface: 188.692	Volume: 294.125
Hydrophobic surface: 500.144	Hydrophilic surface: 93.05

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.