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MMsINC code: MMs03238141

Type: Tautomer
Formula: C₂₁H₂₇NO₇

SMILES:

O(C(=O)CC/C(/O)=C(\C(=O)CCC(=O)NCCc1ccccc1)/CC(OC)=O)C

InChI:

InChI=1/C21H27NO7/c1-28-20(26)11-9-18(24)16(14-21(27)29-2)17(23)8-10-19(25)22-13-12-15-6-4-3-5-7-15/h3-7,24H,8-14H2,1-2H3,(H,22,25)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4454 kcal/mol

Physical Properties
Molecular Weight: 405.447 g/mol	logS: -2.33926	SlogP: 2.02297	Reactive groups: 1

Topological Properties
Globularity: 0.0463519	Sterimol/B1: 2.35822	Sterimol/B2: 2.76349	Sterimol/B3: 6.30702
Sterimol/B4: 7.72924	Sterimol/L: 23.1093

Surface and Volume Properties
Accessible surface: 753.302	Positive charged surface: 530.529	Negative charged surface: 222.773	Volume: 387.875
Hydrophobic surface: 566.754	Hydrophilic surface: 186.548

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs03238137
PUBCHEM-ZINC05315717