MMsINC Database Search


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MMsINC code: MMs00014219

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ncccc1)C(O)=O

InChI:

InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-6-4-5-7-14-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5883 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.54155	SlogP: 1.60197	Reactive groups: 0

Topological Properties
Globularity: 0.137116	Sterimol/B1: 3.73254	Sterimol/B2: 3.79142	Sterimol/B3: 5.54317
Sterimol/B4: 5.86328	Sterimol/L: 12.2194

Surface and Volume Properties
Accessible surface: 512.191	Positive charged surface: 336.748	Negative charged surface: 175.443	Volume: 255.25
Hydrophobic surface: 334.342	Hydrophilic surface: 177.849

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

MMs00014220
ACROSORGANICS-ZINC02556729