MMsINC Database Search


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

MMsINC code: MMs03650724

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1nccc2c1cccc2

InChI:

InChI=1/C12H12N2O2/c13-10(12(15)16)7-11-9-4-2-1-3-8(9)5-6-14-11/h1-6,10H,7,13H2,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2964 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.87977	SlogP: 1.18917	Reactive groups: 0

Topological Properties
Globularity: 0.0583631	Sterimol/B1: 2.82799	Sterimol/B2: 3.09609	Sterimol/B3: 3.22748
Sterimol/B4: 6.92832	Sterimol/L: 12.1167

Surface and Volume Properties
Accessible surface: 411.559	Positive charged surface: 245.062	Negative charged surface: 156.809	Volume: 206.125
Hydrophobic surface: 268.526	Hydrophilic surface: 143.033

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.