MMsINC Database Search


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

MMsINC code: MMs02219794

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(CC=C)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C11H13NO2/c1-3-7-14-11-6-4-5-10(8-11)12-9(2)13/h3-6,8H,1,7H2,2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4666 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.14094	SlogP: 2.2098	Reactive groups: 0

Topological Properties
Globularity: 0.0274696	Sterimol/B1: 2.34567	Sterimol/B2: 2.47498	Sterimol/B3: 2.87254
Sterimol/B4: 5.55056	Sterimol/L: 15.1753

Surface and Volume Properties
Accessible surface: 424.944	Positive charged surface: 253.801	Negative charged surface: 171.143	Volume: 196.75
Hydrophobic surface: 307.453	Hydrophilic surface: 117.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.