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ASINEX-ZINC02287580

MMsINC code: MMs00267667

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(C)c1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C20H20N2O5/c1-13(20(25)26)21-19(24)16(12-14-8-4-3-5-9-14)22-18(23)15-10-6-7-11-17(15)27-2/h3-13H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/p-1/b16-12-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6376 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.67673	SlogP: 0.7207	Reactive groups: 0

Topological Properties
Globularity: 0.0942189	Sterimol/B1: 3.05893	Sterimol/B2: 5.02338	Sterimol/B3: 6.07425
Sterimol/B4: 7.17192	Sterimol/L: 15.2233

Surface and Volume Properties
Accessible surface: 610.408	Positive charged surface: 355.215	Negative charged surface: 255.193	Volume: 348.75
Hydrophobic surface: 448.365	Hydrophilic surface: 162.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

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Parent related molecule:

MMs00267666
ASINEX-ZINC02287580