MMsINC Database Search


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MMsINC code: MMs01467732

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1CCN(CC1)C(=O)COC(=O)c1ccc(cc1)-c1ccc(O)cc1

InChI:

InChI=1/C19H19NO5/c21-17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(23)25-13-18(22)20-9-11-24-12-10-20/h1-8,21H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.799 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.1891	SlogP: 2.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0112047	Sterimol/B1: 2.83306	Sterimol/B2: 2.96849	Sterimol/B3: 3.09268
Sterimol/B4: 5.83549	Sterimol/L: 20.2755

Surface and Volume Properties
Accessible surface: 606.411	Positive charged surface: 383.899	Negative charged surface: 211.441	Volume: 316.25
Hydrophobic surface: 469.987	Hydrophilic surface: 136.424

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.