MMsINC Database Search


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MMsINC code: MMs00294995

Type: Neutral
Formula: C₁₇H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)C1N(CCOC)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H21NO6/c1-10(19)14-15(18(7-8-22-2)17(21)16(14)20)11-5-6-12(23-3)13(9-11)24-4/h5-6,9,15,20H,7-8H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6907 kcal/mol

Physical Properties
Molecular Weight: 335.356 g/mol	logS: -2.34546	SlogP: 1.7301	Reactive groups: 1

Topological Properties
Globularity: 0.421687	Sterimol/B1: 2.49818	Sterimol/B2: 5.17569	Sterimol/B3: 5.48007
Sterimol/B4: 7.58731	Sterimol/L: 13.815

Surface and Volume Properties
Accessible surface: 566.1	Positive charged surface: 439.902	Negative charged surface: 126.199	Volume: 314.375
Hydrophobic surface: 433.548	Hydrophilic surface: 132.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00294997
ASINEX-ZINC03984535