MMsINC Database Search


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MMsINC code: MMs00014546

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cccnc1)C(O)=O

InChI:

InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(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)=45.9353 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.38863	SlogP: 1.60197	Reactive groups: 0

Topological Properties
Globularity: 0.125158	Sterimol/B1: 3.11716	Sterimol/B2: 3.71223	Sterimol/B3: 5.2346
Sterimol/B4: 6.26718	Sterimol/L: 12.1963

Surface and Volume Properties
Accessible surface: 506.1	Positive charged surface: 340.251	Negative charged surface: 165.85	Volume: 254.25
Hydrophobic surface: 321.086	Hydrophilic surface: 185.014

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

MMs00014547
ACROSORGANICS-ZINC02568084