MMsINC Database Search


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

MMsINC code: MMs01321112

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C20H23NO4/c1-14-7-6-10-17(19(14)23)20(24)25-13-18(22)21-15(2)11-12-16-8-4-3-5-9-16/h3-10,15,23H,11-13H2,1-2H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5308 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.09605	SlogP: 2.99489	Reactive groups: 0

Topological Properties
Globularity: 0.0401885	Sterimol/B1: 3.29045	Sterimol/B2: 3.55537	Sterimol/B3: 3.79622
Sterimol/B4: 6.59338	Sterimol/L: 20.6576

Surface and Volume Properties
Accessible surface: 649.791	Positive charged surface: 405.75	Negative charged surface: 244.041	Volume: 339.5
Hydrophobic surface: 523.852	Hydrophilic surface: 125.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.