MMsINC Database Search


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

MMsINC code: MMs01515783

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C20H23NO3/c1-20(2,3)21-18(22)14-24-19(23)17-12-8-7-11-16(17)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5957 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.03719	SlogP: 3.34887	Reactive groups: 0

Topological Properties
Globularity: 0.0414779	Sterimol/B1: 2.59223	Sterimol/B2: 4.41667	Sterimol/B3: 4.76028
Sterimol/B4: 5.12903	Sterimol/L: 19.1774

Surface and Volume Properties
Accessible surface: 614.651	Positive charged surface: 388.201	Negative charged surface: 226.45	Volume: 334.5
Hydrophobic surface: 503.503	Hydrophilic surface: 111.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.