MMsINC Database Search


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

MMsINC code: MMs03937724

Type: Ionized
Formula: C₂₄H₁₆NO₃-

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C24H17NO3/c26-23(25-18-14-13-16-7-1-2-8-17(16)15-18)21-11-5-3-9-19(21)20-10-4-6-12-22(20)24(27)28/h1-15H,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5055 kcal/mol

Physical Properties
Molecular Weight: 366.396 g/mol	logS: -7.88898	SlogP: 4.1226	Reactive groups: 0

Topological Properties
Globularity: 0.153834	Sterimol/B1: 4.55859	Sterimol/B2: 4.6802	Sterimol/B3: 5.34303
Sterimol/B4: 6.07783	Sterimol/L: 16.2753

Surface and Volume Properties
Accessible surface: 606.574	Positive charged surface: 293.33	Negative charged surface: 301.405	Volume: 351.875
Hydrophobic surface: 527.406	Hydrophilic surface: 79.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03937723
SPECS-ZINC04147011