MMsINC Database Search


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

MMsINC code: MMs02851633

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

o1cccc1C(=O)c1cc([nH]c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5633 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.27926	SlogP: 2.45554	Reactive groups: 0

Topological Properties
Globularity: 0.0169047	Sterimol/B1: 2.25278	Sterimol/B2: 2.51207	Sterimol/B3: 2.51318
Sterimol/B4: 6.94025	Sterimol/L: 12.0619

Surface and Volume Properties
Accessible surface: 398.922	Positive charged surface: 224.383	Negative charged surface: 174.538	Volume: 187.75
Hydrophobic surface: 332.983	Hydrophilic surface: 65.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.