MMsINC Database Search


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

MMsINC code: MMs00006648

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

O(C)c1ccccc1NC(=O)\C=C(/O)\C

InChI:

InChI=1/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-7,13H,1-2H3,(H,12,14)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8077 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.82461	SlogP: 2.0955	Reactive groups: 0

Topological Properties
Globularity: 0.0253463	Sterimol/B1: 2.51553	Sterimol/B2: 2.67749	Sterimol/B3: 4.20459
Sterimol/B4: 5.71506	Sterimol/L: 12.9887

Surface and Volume Properties
Accessible surface: 421.435	Positive charged surface: 284.597	Negative charged surface: 136.838	Volume: 201.375
Hydrophobic surface: 340.022	Hydrophilic surface: 81.413

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:

Parent related molecule:

MMs00006645
ACROSORGANICS-ZINC00296041