MMsINC Database Search


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

MMsINC code: MMs03804585

Type: Ionized
Formula: C₂₃H₁₇O₃-

SMILES:

O=C(\C(=C(/C(=O)[O-])\c1ccccc1)\Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18O3/c24-22(19-14-8-3-9-15-19)20(16-17-10-4-1-5-11-17)21(23(25)26)18-12-6-2-7-13-18/h1-15H,16H2,(H,25,26)/p-1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3482 kcal/mol

Physical Properties
Molecular Weight: 341.386 g/mol	logS: -6.06835	SlogP: 3.31567	Reactive groups: 1

Topological Properties
Globularity: 0.207484	Sterimol/B1: 3.58431	Sterimol/B2: 4.80926	Sterimol/B3: 5.04507
Sterimol/B4: 5.82915	Sterimol/L: 14.1168

Surface and Volume Properties
Accessible surface: 572.565	Positive charged surface: 301.952	Negative charged surface: 270.612	Volume: 341
Hydrophobic surface: 494.949	Hydrophilic surface: 77.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03804584
PUBCHEM-ZINC06574852