MMsINC Database Search


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MMsINC code: MMs00484863

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)CC)Cc1ccccc1

InChI:

InChI=1/C13H18N2O3/c1-2-10(14)12(16)15-11(13(17)18)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8,14H2,1H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9935 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.80866	SlogP: 0.53577	Reactive groups: 0

Topological Properties
Globularity: 0.129184	Sterimol/B1: 2.60415	Sterimol/B2: 3.92487	Sterimol/B3: 4.47857
Sterimol/B4: 7.25097	Sterimol/L: 13.0814

Surface and Volume Properties
Accessible surface: 485.296	Positive charged surface: 299.936	Negative charged surface: 185.36	Volume: 246.875
Hydrophobic surface: 300.431	Hydrophilic surface: 184.865

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

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Ions/Tautomers related molecules: no related molecules available.