MMsINC Database Search


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

MMsINC code: MMs02353547

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OCc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C9H11NO2/c1-7(12)10-9-4-2-3-8(5-9)6-11/h2-5,11H,6H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0364 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.36535	SlogP: 1.4037	Reactive groups: 0

Topological Properties
Globularity: 0.0348104	Sterimol/B1: 2.33878	Sterimol/B2: 2.58961	Sterimol/B3: 2.7678
Sterimol/B4: 5.32307	Sterimol/L: 12.2392

Surface and Volume Properties
Accessible surface: 369.877	Positive charged surface: 238.91	Negative charged surface: 130.967	Volume: 162.75
Hydrophobic surface: 257.046	Hydrophilic surface: 112.831

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.