MMsINC Database Search


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

MMsINC code: MMs02661978

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0166 kcal/mol

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

Topological Properties
Globularity: 0.0133399	Sterimol/B1: 2.37804	Sterimol/B2: 2.50221	Sterimol/B3: 3.23108
Sterimol/B4: 5.0202	Sterimol/L: 16.4952

Surface and Volume Properties
Accessible surface: 467.058	Positive charged surface: 328.475	Negative charged surface: 133.17	Volume: 231.25
Hydrophobic surface: 389.666	Hydrophilic surface: 77.392

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.