MMsINC Database Search


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MMsINC code: MMs03169021

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1n1c2c(cc(cc2)C=O)c2c1cccc2

InChI:

InChI=1/C19H19NO6/c21-8-10-5-6-14-12(7-10)11-3-1-2-4-13(11)20(14)19-18(25)17(24)16(23)15(9-22)26-19/h1-8,15-19,22-25H,9H2/t15-,16+,17+,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.733 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -2.78363	SlogP: 0.6749	Reactive groups: 1

Topological Properties
Globularity: 0.173796	Sterimol/B1: 2.51472	Sterimol/B2: 4.12533	Sterimol/B3: 5.58639
Sterimol/B4: 8.79836	Sterimol/L: 14.4187

Surface and Volume Properties
Accessible surface: 570.172	Positive charged surface: 363.879	Negative charged surface: 195.437	Volume: 320.75
Hydrophobic surface: 355.785	Hydrophilic surface: 214.387

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.