MMsINC Database Search


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

MMsINC code: MMs03334043

Type: Ionized
Formula: C₂₃H₁₈NO₄-

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)/p-1/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.416 kcal/mol

Physical Properties
Molecular Weight: 372.4 g/mol	logS: -5.94485	SlogP: 3.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0234456	Sterimol/B1: 3.63921	Sterimol/B2: 3.68009	Sterimol/B3: 3.7408
Sterimol/B4: 4.80689	Sterimol/L: 22.7742

Surface and Volume Properties
Accessible surface: 682.24	Positive charged surface: 348.434	Negative charged surface: 333.806	Volume: 364.625
Hydrophobic surface: 568.202	Hydrophilic surface: 114.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03334042
PUBCHEM-ZINC05647154