MMsINC Database Search


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

MMsINC code: MMs00081384

Type: Neutral
Formula: C₂₁H₁₃NO₄

SMILES:

O=C1N(C(=O)c2c(-c3c1cccc3)cccc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H13NO4/c23-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(24)22(19)14-11-9-13(10-12-14)21(25)26/h1-12H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.416 kcal/mol

Physical Properties
Molecular Weight: 343.338 g/mol	logS: -6.15437	SlogP: 3.8524	Reactive groups: 0

Topological Properties
Globularity: 0.0523095	Sterimol/B1: 3.44315	Sterimol/B2: 3.50239	Sterimol/B3: 3.79187
Sterimol/B4: 8.74001	Sterimol/L: 15.6208

Surface and Volume Properties
Accessible surface: 547.985	Positive charged surface: 278.551	Negative charged surface: 259.726	Volume: 309.5
Hydrophobic surface: 409.49	Hydrophilic surface: 138.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00081385
ASINEX-ZINC00138887