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MMsINC code: MMs00712389

Type: Neutral
Formula: C₂₁H₂₃NO₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C/c1ccc(OCC)cc1)\C(O)=O

InChI:

InChI=1/C21H23NO7/c1-5-29-15-8-6-13(7-9-15)10-16(21(24)25)22-20(23)14-11-17(26-2)19(28-4)18(12-14)27-3/h6-12H,5H2,1-4H3,(H,22,23)(H,24,25)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.902 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -4.39485	SlogP: 2.9666	Reactive groups: 0

Topological Properties
Globularity: 0.13221	Sterimol/B1: 2.1999	Sterimol/B2: 3.6408	Sterimol/B3: 5.68305
Sterimol/B4: 11.1888	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 676.174	Positive charged surface: 487.054	Negative charged surface: 189.12	Volume: 374.75
Hydrophobic surface: 502.845	Hydrophilic surface: 173.329

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs00712390
CHEMBRIDGE-ZINC02571614