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MMsINC code: MMs00091915

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)\C=C(/O)\C

InChI:

InChI=1/C12H15NO4/c1-8(14)6-12(15)13-10-5-4-9(16-2)7-11(10)17-3/h4-7,14H,1-3H3,(H,13,15)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1129 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.87499	SlogP: 2.1041	Reactive groups: 0

Topological Properties
Globularity: 0.0255528	Sterimol/B1: 2.52501	Sterimol/B2: 2.74049	Sterimol/B3: 3.94966
Sterimol/B4: 6.21189	Sterimol/L: 15.0294

Surface and Volume Properties
Accessible surface: 473.571	Positive charged surface: 336.465	Negative charged surface: 137.105	Volume: 225.75
Hydrophobic surface: 386.944	Hydrophilic surface: 86.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00091916 ASINEX-ZINC00204666	MMs00091917 ASINEX-ZINC00204666	MMs00091919 ASINEX-ZINC00204666
MMs00091918 ASINEX-ZINC00204666