MMsINC Database Search


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

MMsINC code: MMs00112815

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)/C(/O)=C/C(=O)Nc1ccccc1

InChI:

InChI=1/C16H15NO3/c1-20-14-9-7-12(8-10-14)15(18)11-16(19)17-13-5-3-2-4-6-13/h2-11,18H,1H3,(H,17,19)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5695 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.58515	SlogP: 3.2328	Reactive groups: 0

Topological Properties
Globularity: 0.009737	Sterimol/B1: 2.40674	Sterimol/B2: 2.69724	Sterimol/B3: 2.75635
Sterimol/B4: 5.59819	Sterimol/L: 18.2422

Surface and Volume Properties
Accessible surface: 514.737	Positive charged surface: 313.925	Negative charged surface: 200.812	Volume: 261.75
Hydrophobic surface: 439.677	Hydrophilic surface: 75.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00112816 ASINEX-ZINC00298402	MMs00112817 ASINEX-ZINC00298402	MMs00112818 ASINEX-ZINC00298402
MMs00112819 ASINEX-ZINC00298402