MMsINC Database Search


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

MMsINC code: MMs02309777

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(CC)C(=O)/C(=C(\C)/c1cc(ccc1)C)/C#N

InChI:

InChI=1/C14H15NO2/c1-4-17-14(16)13(9-15)11(3)12-7-5-6-10(2)8-12/h5-8H,4H2,1-3H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6352 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.79092	SlogP: 2.8552	Reactive groups: 0

Topological Properties
Globularity: 0.130395	Sterimol/B1: 2.75412	Sterimol/B2: 3.33879	Sterimol/B3: 4.55026
Sterimol/B4: 6.83942	Sterimol/L: 13.3837

Surface and Volume Properties
Accessible surface: 484.147	Positive charged surface: 309.71	Negative charged surface: 174.436	Volume: 238.75
Hydrophobic surface: 376.13	Hydrophilic surface: 108.017

Pharmacophoric Properties
Hydrogen bond donors: 0	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.