MMsINC Database Search


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MMsINC code: MMs03160091

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OCC(NC(=O)C(=O)NCc1ccccc1)CC

InChI:

InChI=1/C13H18N2O3/c1-2-11(9-16)15-13(18)12(17)14-8-10-6-4-3-5-7-10/h3-7,11,16H,2,8-9H2,1H3,(H,14,17)(H,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2774 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.03002	SlogP: 0.4563	Reactive groups: 0

Topological Properties
Globularity: 0.056037	Sterimol/B1: 2.0098	Sterimol/B2: 2.92684	Sterimol/B3: 3.8428
Sterimol/B4: 6.44787	Sterimol/L: 15.598

Surface and Volume Properties
Accessible surface: 515.37	Positive charged surface: 340.286	Negative charged surface: 175.084	Volume: 249
Hydrophobic surface: 354.151	Hydrophilic surface: 161.219

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

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Ions/Tautomers related molecules: no related molecules available.