MMsINC Database Search


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

MMsINC code: MMs01759993

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C23H17NO3/c25-23(26)20-14-22(24-21-9-5-4-8-19(20)21)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.624 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.15628	SlogP: 5.4454	Reactive groups: 0

Topological Properties
Globularity: 0.021681	Sterimol/B1: 3.61747	Sterimol/B2: 3.62133	Sterimol/B3: 4.46548
Sterimol/B4: 6.23732	Sterimol/L: 20.4638

Surface and Volume Properties
Accessible surface: 633.392	Positive charged surface: 337.826	Negative charged surface: 284.746	Volume: 342.25
Hydrophobic surface: 515.231	Hydrophilic surface: 118.161

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01759994
IBS-ZINC00991236