MMsINC Database Search


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

MMsINC code: MMs01501035

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4213 kcal/mol

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

Topological Properties
Globularity: 0.0379715	Sterimol/B1: 2.68062	Sterimol/B2: 4.05078	Sterimol/B3: 4.82871
Sterimol/B4: 4.96549	Sterimol/L: 19.2304

Surface and Volume Properties
Accessible surface: 610.773	Positive charged surface: 358.299	Negative charged surface: 252.474	Volume: 328.5
Hydrophobic surface: 442.765	Hydrophilic surface: 168.008

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.