MMsINC Database Search


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

MMsINC code: MMs02336619

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)c1ccc(N(CC(=O)C)C)cc1

InChI:

InChI=1/C11H13NO3/c1-8(13)7-12(2)10-5-3-9(4-6-10)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7912 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.6204	SlogP: 1.41	Reactive groups: 1

Topological Properties
Globularity: 0.0529486	Sterimol/B1: 2.3285	Sterimol/B2: 2.92786	Sterimol/B3: 3.26068
Sterimol/B4: 6.12621	Sterimol/L: 12.999

Surface and Volume Properties
Accessible surface: 414.822	Positive charged surface: 264.576	Negative charged surface: 150.246	Volume: 200.875
Hydrophobic surface: 284.382	Hydrophilic surface: 130.44

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

MMs02336620
NCID-ZINC01708912