MMsINC Database Search


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

MMsINC code: MMs00190350

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

O1c2cc(OCC(=O)Nc3ccc(cc3)C)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C22H17NO4/c1-14-6-8-15(9-7-14)23-21(24)13-26-16-10-11-18-17-4-2-3-5-19(17)22(25)27-20(18)12-16/h2-12H,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.045 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -7.21229	SlogP: 4.21212	Reactive groups: 0

Topological Properties
Globularity: 0.00994899	Sterimol/B1: 2.67764	Sterimol/B2: 3.09268	Sterimol/B3: 4.13715
Sterimol/B4: 4.59564	Sterimol/L: 21.5477

Surface and Volume Properties
Accessible surface: 628.99	Positive charged surface: 343.682	Negative charged surface: 275.999	Volume: 336.75
Hydrophobic surface: 511.075	Hydrophilic surface: 117.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.