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MMsINC code: MMs00347667

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O1c2c(c3OC(=O)C=Cc3cc2)\C(=C/Nc2ccc(OC)cc2)\C(=O)C1(C)C

InChI:

InChI=1/C22H19NO5/c1-22(2)21(25)16(12-23-14-6-8-15(26-3)9-7-14)19-17(28-22)10-4-13-5-11-18(24)27-20(13)19/h4-12,23H,1-3H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.639 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.85289	SlogP: 3.8205	Reactive groups: 1

Topological Properties
Globularity: 0.0308271	Sterimol/B1: 2.26233	Sterimol/B2: 2.52456	Sterimol/B3: 4.07031
Sterimol/B4: 10.3999	Sterimol/L: 16.4383

Surface and Volume Properties
Accessible surface: 605.865	Positive charged surface: 365.992	Negative charged surface: 239.873	Volume: 347
Hydrophobic surface: 488.075	Hydrophilic surface: 117.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00347668
ASINEX-ZINC04517336