MMsINC Database Search


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

MMsINC code: MMs01538440

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C20H23NO4/c1-14(2)24-18-11-9-17(10-12-18)20(23)25-15(3)19(22)21-13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2995 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.73909	SlogP: 3.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0365063	Sterimol/B1: 2.58386	Sterimol/B2: 3.25809	Sterimol/B3: 4.28365
Sterimol/B4: 5.34099	Sterimol/L: 21.9256

Surface and Volume Properties
Accessible surface: 661.752	Positive charged surface: 402.268	Negative charged surface: 259.484	Volume: 342.75
Hydrophobic surface: 518.699	Hydrophilic surface: 143.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.