MMsINC Database Search


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

MMsINC code: MMs02311547

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)C\C=C\C

InChI:

InChI=1/C11H13NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h2-7H,8,12H2,1H3/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7731 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.31412	SlogP: 2.0017	Reactive groups: 0

Topological Properties
Globularity: 0.0161245	Sterimol/B1: 2.29187	Sterimol/B2: 2.8551	Sterimol/B3: 2.9187
Sterimol/B4: 5.10893	Sterimol/L: 15.1538

Surface and Volume Properties
Accessible surface: 433.883	Positive charged surface: 277.095	Negative charged surface: 156.789	Volume: 197.375
Hydrophobic surface: 297.591	Hydrophilic surface: 136.292

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.