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MMsINC code: MMs03900465

Type: Neutral
Formula: C₂₂H₂₃NO₇

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C22H23NO7/c1-4-29-22(26)16-7-5-6-8-17(16)23-20(24)14-30-21(25)12-10-15-9-11-18(27-2)19(13-15)28-3/h5-13H,4,14H2,1-3H3,(H,23,24)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.774 kcal/mol

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -5.07856	SlogP: 3.0756	Reactive groups: 0

Topological Properties
Globularity: 0.0404912	Sterimol/B1: 2.54082	Sterimol/B2: 3.98823	Sterimol/B3: 4.14919
Sterimol/B4: 9.83174	Sterimol/L: 18.5273

Surface and Volume Properties
Accessible surface: 724.277	Positive charged surface: 505.602	Negative charged surface: 218.675	Volume: 386.625
Hydrophobic surface: 595.294	Hydrophilic surface: 128.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.