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MMsINC code: MMs01115453

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C(\NC(=O)c1ccccc1)/C(O)=O

InChI:

InChI=1/C23H19NO4/c25-22(18-11-5-2-6-12-18)24-20(23(26)27)15-19-13-7-8-14-21(19)28-16-17-9-3-1-4-10-17/h1-15H,16H2,(H,24,25)(H,26,27)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.11 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -5.6844	SlogP: 4.3875	Reactive groups: 0

Topological Properties
Globularity: 0.065332	Sterimol/B1: 2.55658	Sterimol/B2: 3.57257	Sterimol/B3: 3.78429
Sterimol/B4: 11.0906	Sterimol/L: 15.9646

Surface and Volume Properties
Accessible surface: 665.231	Positive charged surface: 361.859	Negative charged surface: 303.373	Volume: 357.25
Hydrophobic surface: 561.575	Hydrophilic surface: 103.656

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01115454
CHEMSTAR-ZINC04526081