MMsINC Database Search


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

MMsINC code: MMs00142879

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C21H18N2O5/c1-3-12-23-16-11-7-5-9-14(16)18(24)17(20(23)26)19(25)22-15-10-6-4-8-13(15)21(27)28-2/h3-11,24H,1,12H2,2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.813 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.66726	SlogP: 2.9136	Reactive groups: 0

Topological Properties
Globularity: 0.179176	Sterimol/B1: 2.33894	Sterimol/B2: 2.60338	Sterimol/B3: 7.59348
Sterimol/B4: 7.63626	Sterimol/L: 15.8487

Surface and Volume Properties
Accessible surface: 631.837	Positive charged surface: 387.106	Negative charged surface: 244.731	Volume: 349.375
Hydrophobic surface: 465.826	Hydrophilic surface: 166.011

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.