MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03334042

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(O)=O

InChI:

InChI=1/C23H19NO4/c25-22(19-9-5-2-6-10-19)24-21(23(26)27)15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-15H,16H2,(H,24,25)(H,26,27)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.953 kcal/mol

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

Topological Properties
Globularity: 0.0250115	Sterimol/B1: 3.44297	Sterimol/B2: 3.60239	Sterimol/B3: 3.70642
Sterimol/B4: 4.97745	Sterimol/L: 22.5825

Surface and Volume Properties
Accessible surface: 667.525	Positive charged surface: 360.331	Negative charged surface: 307.194	Volume: 357.125
Hydrophobic surface: 557.278	Hydrophilic surface: 110.247

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03334043
PUBCHEM-ZINC05647154