MMsINC Database Search


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

MMsINC code: MMs01989889

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C(=O)N1CCN(CC1)C(C)c1ccccc1

InChI:

InChI=1/C14H18N2O3/c1-11(12-5-3-2-4-6-12)15-7-9-16(10-8-15)13(17)14(18)19/h2-6,11H,7-10H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.419 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.7948	SlogP: 1.0719	Reactive groups: 0

Topological Properties
Globularity: 0.100675	Sterimol/B1: 2.11181	Sterimol/B2: 3.31989	Sterimol/B3: 3.99991
Sterimol/B4: 6.65506	Sterimol/L: 15.0726

Surface and Volume Properties
Accessible surface: 478.809	Positive charged surface: 320.443	Negative charged surface: 158.366	Volume: 250.875
Hydrophobic surface: 328.308	Hydrophilic surface: 150.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.