MMsINC Database Search


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

MMsINC code: MMs02138012

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

Oc1cc(NC(=O)C)ccc1C(=O)CC

InChI:

InChI=1/C11H13NO3/c1-3-10(14)9-5-4-8(6-11(9)15)12-7(2)13/h4-6,15H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3066 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.74642	SlogP: 1.9433	Reactive groups: 0

Topological Properties
Globularity: 0.023267	Sterimol/B1: 2.41292	Sterimol/B2: 2.54599	Sterimol/B3: 3.7544
Sterimol/B4: 4.44628	Sterimol/L: 14.5463

Surface and Volume Properties
Accessible surface: 421.308	Positive charged surface: 273.515	Negative charged surface: 147.793	Volume: 200.5
Hydrophobic surface: 279.765	Hydrophilic surface: 141.543

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: no related molecules available.