MMsINC Database Search


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

MMsINC code: MMs00482471

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC1CC(NC1)C(OCc1ccccc1)=O

InChI:

InChI=1/C12H15NO3/c14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3752 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.68162	SlogP: 0.719	Reactive groups: 0

Topological Properties
Globularity: 0.0637003	Sterimol/B1: 2.18737	Sterimol/B2: 3.48162	Sterimol/B3: 4.13045
Sterimol/B4: 4.25792	Sterimol/L: 14.4736

Surface and Volume Properties
Accessible surface: 464.392	Positive charged surface: 308.824	Negative charged surface: 155.569	Volume: 216.125
Hydrophobic surface: 344.726	Hydrophilic surface: 119.666

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.