MMsINC Database Search


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

MMsINC code: MMs01009392

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(17)11-7-4-8-15(11)13(18)14-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,18)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7363 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.81446	SlogP: 1.7116	Reactive groups: 0

Topological Properties
Globularity: 0.0862068	Sterimol/B1: 3.30356	Sterimol/B2: 3.79928	Sterimol/B3: 4.07439
Sterimol/B4: 4.7757	Sterimol/L: 14.2542

Surface and Volume Properties
Accessible surface: 485.239	Positive charged surface: 309.405	Negative charged surface: 175.834	Volume: 239.25
Hydrophobic surface: 362.283	Hydrophilic surface: 122.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01009393
CHEMDIV-ZINC06746566