MMsINC Database Search


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

MMsINC code: MMs02809662

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

o1c(ccc1\C=N\c1ccc(cc1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C20H17NO3/c1-2-23-20(22)16-8-10-17(11-9-16)21-14-18-12-13-19(24-18)15-6-4-3-5-7-15/h3-14H,2H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9757 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -6.16531	SlogP: 4.8739	Reactive groups: 0

Topological Properties
Globularity: 0.0156086	Sterimol/B1: 2.53239	Sterimol/B2: 3.85639	Sterimol/B3: 3.95756
Sterimol/B4: 5.3432	Sterimol/L: 21.2648

Surface and Volume Properties
Accessible surface: 622.739	Positive charged surface: 366.994	Negative charged surface: 255.745	Volume: 317.75
Hydrophobic surface: 536.194	Hydrophilic surface: 86.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.