MMsINC Database Search


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

ASINEX-ZINC02090752

MMsINC code: MMs00263671

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCC(O)=O

InChI:

InChI=1/C20H20N2O5/c1-27-16-9-7-14(8-10-16)13-17(20(26)21-12-11-18(23)24)22-19(25)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,21,26)(H,22,25)(H,23,24)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.16 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.97099	SlogP: 2.057	Reactive groups: 0

Topological Properties
Globularity: 0.0366837	Sterimol/B1: 3.266	Sterimol/B2: 3.53448	Sterimol/B3: 4.05334
Sterimol/B4: 8.46717	Sterimol/L: 19.1706

Surface and Volume Properties
Accessible surface: 641.101	Positive charged surface: 387.156	Negative charged surface: 253.945	Volume: 345.625
Hydrophobic surface: 471.106	Hydrophilic surface: 169.995

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00263672
ASINEX-ZINC02090752