MMsINC Database Search


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

MMsINC code: MMs00793265

Type: Neutral
Formula: C₂₅H₂₁NO₅

SMILES:

O1c2c(cc(OCC(=O)Nc3ccccc3OC)cc2)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C25H21NO5/c1-16-7-9-17(10-8-16)24-14-21(27)19-13-18(11-12-22(19)31-24)30-15-25(28)26-20-5-3-4-6-23(20)29-2/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.102 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -7.1196	SlogP: 4.63732	Reactive groups: 1

Topological Properties
Globularity: 0.0059385	Sterimol/B1: 2.54233	Sterimol/B2: 3.19072	Sterimol/B3: 4.01977
Sterimol/B4: 6.37068	Sterimol/L: 23.6236

Surface and Volume Properties
Accessible surface: 727.98	Positive charged surface: 441.087	Negative charged surface: 286.893	Volume: 390.625
Hydrophobic surface: 628.519	Hydrophilic surface: 99.461

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