MMsINC Database Search


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

MMsINC code: MMs02750568

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

o1c2c(nc1CC)cc(cc2)C(OCC)=O

InChI:

InChI=1/C12H13NO3/c1-3-11-13-9-7-8(12(14)15-4-2)5-6-10(9)16-11/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.052 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.91789	SlogP: 2.56687	Reactive groups: 0

Topological Properties
Globularity: 0.0249315	Sterimol/B1: 2.05876	Sterimol/B2: 3.45915	Sterimol/B3: 3.48951
Sterimol/B4: 4.56611	Sterimol/L: 16.4408

Surface and Volume Properties
Accessible surface: 459.094	Positive charged surface: 311.354	Negative charged surface: 147.74	Volume: 211.625
Hydrophobic surface: 333.387	Hydrophilic surface: 125.707

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.