MMsINC Database Search


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

MMsINC code: MMs00794320

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)C)c1cc(cc(OC(=O)C)c1)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21NO5/c1-12(2)15-5-7-17(8-6-15)21-20(24)16-9-18(25-13(3)22)11-19(10-16)26-14(4)23/h5-12H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.111 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.56627	SlogP: 3.9129	Reactive groups: 0

Topological Properties
Globularity: 0.0323295	Sterimol/B1: 2.45023	Sterimol/B2: 4.04401	Sterimol/B3: 6.38076
Sterimol/B4: 7.05192	Sterimol/L: 17.8082

Surface and Volume Properties
Accessible surface: 660.622	Positive charged surface: 392.833	Negative charged surface: 267.79	Volume: 341.125
Hydrophobic surface: 498.189	Hydrophilic surface: 162.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.