MMsINC Database Search


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MMsINC code: MMs00538916

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

o1cccc1C(=O)NC(CC(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO5/c1-3-22-16(19)11-14(12-6-8-13(21-2)9-7-12)18-17(20)15-5-4-10-23-15/h4-10,14H,3,11H2,1-2H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0721 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.71816	SlogP: 2.808	Reactive groups: 1

Topological Properties
Globularity: 0.0901973	Sterimol/B1: 2.44713	Sterimol/B2: 3.76079	Sterimol/B3: 3.77385
Sterimol/B4: 11.3348	Sterimol/L: 16.6398

Surface and Volume Properties
Accessible surface: 601.006	Positive charged surface: 391.224	Negative charged surface: 209.782	Volume: 303.375
Hydrophobic surface: 497.473	Hydrophilic surface: 103.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.