MMsINC Database Search


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MMsINC code: MMs00416475

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

O1c2cc(ccc2OC1)C1(O)CCN(CC1)C(=O)CCC(O)=O

InChI:

InChI=1/C16H19NO6/c18-14(3-4-15(19)20)17-7-5-16(21,6-8-17)11-1-2-12-13(9-11)23-10-22-12/h1-2,9,21H,3-8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5847 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -1.48964	SlogP: 1.4016	Reactive groups: 0

Topological Properties
Globularity: 0.0823948	Sterimol/B1: 3.06358	Sterimol/B2: 4.09429	Sterimol/B3: 4.20321
Sterimol/B4: 5.16679	Sterimol/L: 18.1332

Surface and Volume Properties
Accessible surface: 545.322	Positive charged surface: 375.633	Negative charged surface: 169.688	Volume: 287.5
Hydrophobic surface: 332.47	Hydrophilic surface: 212.852

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00416476
ASINEX-ZINC04967620