MMsINC Database Search


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

MMsINC code: MMs02746192

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1cc2c(NC(=O)C2(C)C)cc1

InChI:

InChI=1/C10H11NO2/c1-10(2)7-5-6(12)3-4-8(7)11-9(10)13/h3-5,12H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0801 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.81243	SlogP: 1.6219	Reactive groups: 0

Topological Properties
Globularity: 0.170898	Sterimol/B1: 2.38202	Sterimol/B2: 2.728	Sterimol/B3: 4.86372
Sterimol/B4: 5.21063	Sterimol/L: 9.98471

Surface and Volume Properties
Accessible surface: 359.268	Positive charged surface: 221.664	Negative charged surface: 137.604	Volume: 169.75
Hydrophobic surface: 203.882	Hydrophilic surface: 155.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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.