MMsINC Database Search


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

MMsINC code: MMs00485421

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(Cc1ccccc1)C1CC(NC1)C(OC)=O

InChI:

InChI=1/C13H17NO3/c1-16-13(15)12-7-11(8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7429 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.0268	SlogP: 1.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0615973	Sterimol/B1: 2.75049	Sterimol/B2: 2.78144	Sterimol/B3: 4.01978
Sterimol/B4: 5.62252	Sterimol/L: 15.9136

Surface and Volume Properties
Accessible surface: 493.867	Positive charged surface: 355.008	Negative charged surface: 138.859	Volume: 235.125
Hydrophobic surface: 416.765	Hydrophilic surface: 77.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.