MMsINC Database Search


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

MMsINC code: MMs01501033

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(O)C)c1C)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C19H23NO4/c1-10-6-8-15(9-7-10)18(22)14(5)24-19(23)17-11(2)16(13(4)21)12(3)20-17/h6-9,13-14,20-21H,1-5H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7283 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -3.83522	SlogP: 3.51696	Reactive groups: 0

Topological Properties
Globularity: 0.0398531	Sterimol/B1: 2.8697	Sterimol/B2: 3.58331	Sterimol/B3: 4.93418
Sterimol/B4: 5.47601	Sterimol/L: 19.0542

Surface and Volume Properties
Accessible surface: 612.006	Positive charged surface: 364.213	Negative charged surface: 247.794	Volume: 329
Hydrophobic surface: 444.77	Hydrophilic surface: 167.236

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: no related molecules available.