MMsINC Database Search


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

MMsINC code: MMs00119865

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

OC(=O)c1ccc(NC(=O)c2ccc(cc2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H15NO4/c23-19(14-4-2-1-3-5-14)15-6-8-16(9-7-15)20(24)22-18-12-10-17(11-13-18)21(25)26/h1-13H,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.201 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -5.39708	SlogP: 3.8681	Reactive groups: 0

Topological Properties
Globularity: 0.0200793	Sterimol/B1: 2.33787	Sterimol/B2: 2.69473	Sterimol/B3: 3.38703
Sterimol/B4: 6.84449	Sterimol/L: 20.3176

Surface and Volume Properties
Accessible surface: 593.852	Positive charged surface: 308.086	Negative charged surface: 285.766	Volume: 322.375
Hydrophobic surface: 426.427	Hydrophilic surface: 167.425

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

MMs00119866
ASINEX-ZINC00332914