MMsINC Database Search


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MMsINC code: MMs00272532

Type: Neutral
Formula: C₁₁H₁₆N₂O₄

SMILES:

o1cccc1CNC(=O)C(=O)NCCCOC

InChI:

InChI=1/C11H16N2O4/c1-16-6-3-5-12-10(14)11(15)13-8-9-4-2-7-17-9/h2,4,7H,3,5-6,8H2,1H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8907 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -1.79956	SlogP: 0.3149	Reactive groups: 0

Topological Properties
Globularity: 0.0248882	Sterimol/B1: 2.71981	Sterimol/B2: 3.04024	Sterimol/B3: 3.43024
Sterimol/B4: 4.08363	Sterimol/L: 18.4864

Surface and Volume Properties
Accessible surface: 506.764	Positive charged surface: 350.659	Negative charged surface: 156.105	Volume: 230.375
Hydrophobic surface: 374.51	Hydrophilic surface: 132.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.