MMsINC Database Search


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

MMsINC code: MMs00672489

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1N=C(C)\C(=C\c2cc(OCC)c(OCc3ccc(cc3)C)cc2)\C1=O

InChI:

InChI=1/C21H21NO4/c1-4-24-20-12-17(11-18-15(3)22-26-21(18)23)9-10-19(20)25-13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.54 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.96626	SlogP: 4.55522	Reactive groups: 0

Topological Properties
Globularity: 0.0411015	Sterimol/B1: 2.3943	Sterimol/B2: 3.2304	Sterimol/B3: 4.10147
Sterimol/B4: 9.47258	Sterimol/L: 19.4493

Surface and Volume Properties
Accessible surface: 657.834	Positive charged surface: 396.281	Negative charged surface: 261.553	Volume: 342.375
Hydrophobic surface: 543.09	Hydrophilic surface: 114.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.