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MMsINC code: MMs02473981

Type: Tautomer
Formula: C₂₆H₃₃NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C(/O)\C(=O)N(CCCC)CCCC)\c1ccc(OC)cc1

InChI:

InChI=1/C26H33NO5/c1-5-7-17-27(18-8-6-2)26(30)25(29)23(19-9-13-21(31-3)14-10-19)24(28)20-11-15-22(32-4)16-12-20/h9-16,29H,5-8,17-18H2,1-4H3/b25-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.469 kcal/mol

Physical Properties
Molecular Weight: 439.552 g/mol	logS: -5.90292	SlogP: 5.2846	Reactive groups: 1

Topological Properties
Globularity: 0.319268	Sterimol/B1: 4.26731	Sterimol/B2: 6.05793	Sterimol/B3: 6.4179
Sterimol/B4: 6.73938	Sterimol/L: 18.3882

Surface and Volume Properties
Accessible surface: 746.318	Positive charged surface: 530.448	Negative charged surface: 215.87	Volume: 445.25
Hydrophobic surface: 604.844	Hydrophilic surface: 141.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02473980
NCID-ZINC05546197