MMsINC Database Search


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

MMsINC code: MMs00476539

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

OC=1N(CCCCC)C(C)C(C(OCC)=O)C(=O)C=1c1ccccc1

InChI:

InChI=1/C20H27NO4/c1-4-6-10-13-21-14(3)16(20(24)25-5-2)18(22)17(19(21)23)15-11-8-7-9-12-15/h7-9,11-12,14,16,23H,4-6,10,13H2,1-3H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6295 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -4.36046	SlogP: 3.5559	Reactive groups: 1

Topological Properties
Globularity: 0.095708	Sterimol/B1: 3.48915	Sterimol/B2: 3.59236	Sterimol/B3: 6.99067
Sterimol/B4: 8.52739	Sterimol/L: 15.1204

Surface and Volume Properties
Accessible surface: 645.859	Positive charged surface: 441.868	Negative charged surface: 203.991	Volume: 353
Hydrophobic surface: 503.361	Hydrophilic surface: 142.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00476540
AURORAFEINCHEMIE-ZINC05860560