MMsINC Database Search


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MMsINC code: MMs00633321

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C)c1ccc(NC(=O)CC(N(C)C)C(O)=O)cc1

InChI:

InChI=1/C13H18N2O4/c1-15(2)11(13(17)18)8-12(16)14-9-4-6-10(19-3)7-5-9/h4-7,11H,8H2,1-3H3,(H,14,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7812 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.413	SlogP: 1.0386	Reactive groups: 0

Topological Properties
Globularity: 0.0456168	Sterimol/B1: 2.53381	Sterimol/B2: 2.54938	Sterimol/B3: 4.22843
Sterimol/B4: 5.7496	Sterimol/L: 15.8867

Surface and Volume Properties
Accessible surface: 500.796	Positive charged surface: 376.649	Negative charged surface: 124.147	Volume: 254.5
Hydrophobic surface: 377.029	Hydrophilic surface: 123.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.