MMsINC Database Search


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MMsINC code: MMs01461654

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(CC(OCC(=O)Nc1cc(ccc1)C(=O)C)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H19NO6/c1-13(21)14-4-3-5-15(10-14)20-18(22)11-26-19(23)12-25-17-8-6-16(24-2)7-9-17/h3-10H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.289 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.20251	SlogP: 2.4585	Reactive groups: 1

Topological Properties
Globularity: 0.0114307	Sterimol/B1: 2.41064	Sterimol/B2: 2.49932	Sterimol/B3: 3.34573
Sterimol/B4: 7.5929	Sterimol/L: 20.6202

Surface and Volume Properties
Accessible surface: 658.078	Positive charged surface: 417.642	Negative charged surface: 240.437	Volume: 330.875
Hydrophobic surface: 506.356	Hydrophilic surface: 151.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.