MMsINC Database Search


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

MMsINC code: MMs03395340

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)C(CN)c1cc(ccc1)C)C

InChI:

InChI=1/C11H15NO2/c1-8-4-3-5-9(6-8)10(7-12)11(13)14-2/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9118 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.86792	SlogP: 1.21032	Reactive groups: 0

Topological Properties
Globularity: 0.193476	Sterimol/B1: 2.33056	Sterimol/B2: 3.25501	Sterimol/B3: 5.64106
Sterimol/B4: 5.69913	Sterimol/L: 12.9292

Surface and Volume Properties
Accessible surface: 423.436	Positive charged surface: 308.122	Negative charged surface: 115.315	Volume: 199.875
Hydrophobic surface: 336.373	Hydrophilic surface: 87.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.