MMsINC Database Search


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

MMsINC code: MMs02579395

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(/C(=N\O)/C=C1c1cc(OC)c(OC)cc1)c(cc(c2)C)C

InChI:

InChI=1/C19H19NO4/c1-11-7-12(2)19-14(20-21)10-16(24-18(19)8-11)13-5-6-15(22-3)17(9-13)23-4/h5-10,21H,1-4H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.274 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.41231	SlogP: 3.93244	Reactive groups: 0

Topological Properties
Globularity: 0.0144246	Sterimol/B1: 2.51207	Sterimol/B2: 2.94112	Sterimol/B3: 3.01008
Sterimol/B4: 9.32301	Sterimol/L: 16.2922

Surface and Volume Properties
Accessible surface: 579.4	Positive charged surface: 407.037	Negative charged surface: 172.363	Volume: 312.375
Hydrophobic surface: 493.711	Hydrophilic surface: 85.689

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.