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ASINEX-ZINC02287580

MMsINC code: MMs00267666

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

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)/b16-12-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.643 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.41628	SlogP: 2.0554	Reactive groups: 0

Topological Properties
Globularity: 0.109203	Sterimol/B1: 2.42864	Sterimol/B2: 3.87518	Sterimol/B3: 5.54966
Sterimol/B4: 9.54823	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 631.487	Positive charged surface: 380.979	Negative charged surface: 250.509	Volume: 343.75
Hydrophobic surface: 462.556	Hydrophilic surface: 168.931

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

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Ions/Tautomers related molecules

MMs00267667
ASINEX-ZINC02287580