MMsINC Database Search


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

MMsINC code: MMs03207273

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

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

InChI:

InChI=1/C10H11NO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-6H,11H2,1H3,(H,12,13)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7594 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.59793	SlogP: 1.7567	Reactive groups: 0

Topological Properties
Globularity: 0.0657031	Sterimol/B1: 2.49031	Sterimol/B2: 3.15631	Sterimol/B3: 3.44245
Sterimol/B4: 4.57704	Sterimol/L: 11.7891

Surface and Volume Properties
Accessible surface: 374.582	Positive charged surface: 242.24	Negative charged surface: 132.342	Volume: 173.5
Hydrophobic surface: 238.619	Hydrophilic surface: 135.963

Pharmacophoric Properties
Hydrogen bond donors: 3	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.