MMsINC Database Search


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

MMsINC code: MMs02005211

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1ccc(N2C(=O)C3C(CC=C(C3)C)C2=O)cc1

InChI:

InChI=1/C15H15NO3/c1-9-2-7-12-13(8-9)15(19)16(14(12)18)10-3-5-11(17)6-4-10/h2-6,12-13,17H,7-8H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9004 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -1.91704	SlogP: 2.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0247586	Sterimol/B1: 2.70163	Sterimol/B2: 3.04492	Sterimol/B3: 3.16256
Sterimol/B4: 5.06792	Sterimol/L: 15.4768

Surface and Volume Properties
Accessible surface: 459.111	Positive charged surface: 280.964	Negative charged surface: 178.147	Volume: 240.875
Hydrophobic surface: 331.152	Hydrophilic surface: 127.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.