MMsINC Database Search


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MMsINC code: MMs03160739

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(=O)NCC(O)C

InChI:

InChI=1/C13H18N2O4/c1-9(16)7-14-12(17)13(18)15-8-10-3-5-11(19-2)6-4-10/h3-6,9,16H,7-8H2,1-2H3,(H,14,17)(H,15,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9366 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.87863	SlogP: 0.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0425109	Sterimol/B1: 2.77289	Sterimol/B2: 3.4524	Sterimol/B3: 3.91482
Sterimol/B4: 4.99304	Sterimol/L: 18.8042

Surface and Volume Properties
Accessible surface: 536.863	Positive charged surface: 373.52	Negative charged surface: 163.343	Volume: 256
Hydrophobic surface: 359.791	Hydrophilic surface: 177.072

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.