MMsINC Database Search


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

MMsINC code: MMs00597051

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C)c1c2nc(OC)ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1419 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.38544	SlogP: 2.252	Reactive groups: 0

Topological Properties
Globularity: 0.0203833	Sterimol/B1: 2.37463	Sterimol/B2: 2.37686	Sterimol/B3: 2.56711
Sterimol/B4: 7.37257	Sterimol/L: 10.6762

Surface and Volume Properties
Accessible surface: 399.559	Positive charged surface: 291.682	Negative charged surface: 101.913	Volume: 185.5
Hydrophobic surface: 361.845	Hydrophilic surface: 37.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.