MMsINC Database Search


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

MMsINC code: MMs01909593

Type: Tautomer
Formula: C₂₃H₁₉NO₅

SMILES:

o1cccc1CN1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H19NO5/c1-28-17-11-9-15(10-12-17)20-19(21(25)16-6-3-2-4-7-16)22(26)23(27)24(20)14-18-8-5-13-29-18/h2-13,19-20H,14H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.825 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.33079	SlogP: 3.8018	Reactive groups: 0

Topological Properties
Globularity: 0.190238	Sterimol/B1: 2.55847	Sterimol/B2: 3.69188	Sterimol/B3: 4.39987
Sterimol/B4: 9.99009	Sterimol/L: 14.182

Surface and Volume Properties
Accessible surface: 566.76	Positive charged surface: 343.968	Negative charged surface: 222.792	Volume: 359.875
Hydrophobic surface: 447.253	Hydrophilic surface: 119.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01909592
IBS-ZINC04957681