MMsINC Database Search


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

MMsINC code: MMs00238741

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

OC(=O)c1ccccc1C(=O)N1CCC(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C20H19NO4/c22-18(14-6-2-1-3-7-14)15-10-12-21(13-11-15)19(23)16-8-4-5-9-17(16)20(24)25/h1-9,15H,10-13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3349 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -3.80253	SlogP: 3.1199	Reactive groups: 0

Topological Properties
Globularity: 0.113192	Sterimol/B1: 3.16209	Sterimol/B2: 3.70262	Sterimol/B3: 5.05434
Sterimol/B4: 5.52917	Sterimol/L: 15.6711

Surface and Volume Properties
Accessible surface: 567.665	Positive charged surface: 338.238	Negative charged surface: 229.427	Volume: 319.625
Hydrophobic surface: 439.574	Hydrophilic surface: 128.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00238742
ASINEX-ZINC01336805