MMsINC Database Search


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

MMsINC code: MMs02158437

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)Cc1cc(ccc1)C(OC)=O)CC

InChI:

InChI=1/C20H21NO5/c1-3-26-20(24)17(21-18(22)15-9-5-4-6-10-15)13-14-8-7-11-16(12-14)19(23)25-2/h4-12,17H,3,13H2,1-2H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5305 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.47749	SlogP: 2.37737	Reactive groups: 0

Topological Properties
Globularity: 0.139156	Sterimol/B1: 2.27324	Sterimol/B2: 3.90617	Sterimol/B3: 4.22558
Sterimol/B4: 12.7796	Sterimol/L: 15.143

Surface and Volume Properties
Accessible surface: 651.532	Positive charged surface: 408.958	Negative charged surface: 242.574	Volume: 346.75
Hydrophobic surface: 531.433	Hydrophilic surface: 120.099

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.