MMsINC Database Search


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

MMsINC code: MMs03884291

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(CC)c1cc2cc(n(c2cc1)C)C(OC)=O

InChI:

InChI=1/C13H15NO3/c1-4-17-10-5-6-11-9(7-10)8-12(14(11)2)13(15)16-3/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1366 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.48103	SlogP: 2.7228	Reactive groups: 0

Topological Properties
Globularity: 0.0126348	Sterimol/B1: 2.3754	Sterimol/B2: 2.51599	Sterimol/B3: 3.7005
Sterimol/B4: 4.56246	Sterimol/L: 16.341

Surface and Volume Properties
Accessible surface: 471.42	Positive charged surface: 333.358	Negative charged surface: 132.527	Volume: 229.875
Hydrophobic surface: 396.752	Hydrophilic surface: 74.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.