MMsINC Database Search


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MMsINC code: MMs03460005

Type: Neutral
Formula: C₁₇H₂₁NO₆

SMILES:

O(CCOC)c1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1OCC

InChI:

InChI=1/C17H21NO6/c1-4-18-10-12(17(20)21)16(19)11-8-14(24-7-6-22-3)15(23-5-2)9-13(11)18/h8-10H,4-7H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1311 kcal/mol

Physical Properties
Molecular Weight: 335.356 g/mol	logS: -2.94186	SlogP: 2.1016	Reactive groups: 1

Topological Properties
Globularity: 0.0423686	Sterimol/B1: 2.09117	Sterimol/B2: 4.03793	Sterimol/B3: 4.78393
Sterimol/B4: 8.57652	Sterimol/L: 15.7534

Surface and Volume Properties
Accessible surface: 603.77	Positive charged surface: 449.199	Negative charged surface: 154.571	Volume: 315.875
Hydrophobic surface: 405.671	Hydrophilic surface: 198.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03460006
PUBCHEM-ZINC05956993