MMsINC Database Search


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

MMsINC code: MMs02226812

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1n(cc2c1cccc2)C)C

InChI:

InChI=1/C11H11NO2/c1-12-7-8-5-3-4-6-9(8)10(12)11(13)14-2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.335 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.13464	SlogP: 2.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0171379	Sterimol/B1: 2.38398	Sterimol/B2: 2.42592	Sterimol/B3: 2.51335
Sterimol/B4: 6.29636	Sterimol/L: 12.5742

Surface and Volume Properties
Accessible surface: 394.665	Positive charged surface: 266.191	Negative charged surface: 117.317	Volume: 185.5
Hydrophobic surface: 339.954	Hydrophilic surface: 54.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.