MMsINC Database Search


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

MMsINC code: MMs02242827

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(OC=C)=O

InChI:

InChI=1/C20H21NO5/c1-3-25-19(22)18(13-15-9-11-17(24-2)12-10-15)21-20(23)26-14-16-7-5-4-6-8-16/h3-12,18H,1,13-14H2,2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9157 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.0672	SlogP: 3.48577	Reactive groups: 1

Topological Properties
Globularity: 0.0638751	Sterimol/B1: 2.50338	Sterimol/B2: 3.21815	Sterimol/B3: 3.67688
Sterimol/B4: 13.0152	Sterimol/L: 16.4329

Surface and Volume Properties
Accessible surface: 678.034	Positive charged surface: 404.256	Negative charged surface: 273.778	Volume: 344.375
Hydrophobic surface: 547.569	Hydrophilic surface: 130.465

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.