MMsINC Database Search


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

MMsINC code: MMs01413822

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(=Nc2c(cccc2)C1=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C17H15NO3/c1-20-13-9-6-12(7-10-13)8-11-16-18-15-5-3-2-4-14(15)17(19)21-16/h2-7,9-10H,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4043 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.50893	SlogP: 3.52837	Reactive groups: 0

Topological Properties
Globularity: 0.0469192	Sterimol/B1: 2.57689	Sterimol/B2: 4.24887	Sterimol/B3: 4.43921
Sterimol/B4: 4.63205	Sterimol/L: 18.1998

Surface and Volume Properties
Accessible surface: 527.434	Positive charged surface: 330.443	Negative charged surface: 196.991	Volume: 270.5
Hydrophobic surface: 445.715	Hydrophilic surface: 81.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.