MMsINC Database Search


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MMsINC code: MMs02626327

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8125 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.85358	SlogP: 0.7203	Reactive groups: 0

Topological Properties
Globularity: 0.0698293	Sterimol/B1: 2.68601	Sterimol/B2: 3.46517	Sterimol/B3: 3.59088
Sterimol/B4: 6.59672	Sterimol/L: 15.4252

Surface and Volume Properties
Accessible surface: 519.087	Positive charged surface: 353.398	Negative charged surface: 165.689	Volume: 251.5
Hydrophobic surface: 424.306	Hydrophilic surface: 94.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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.