MMsINC Database Search


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MMsINC code: MMs03368563

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CCNC(=O)\C(=C(/O)\NCCOC)\c1ccccc1)C

InChI:

InChI=1/C15H22N2O4/c1-20-10-8-16-14(18)13(12-6-4-3-5-7-12)15(19)17-9-11-21-2/h3-7,16,18H,8-11H2,1-2H3,(H,17,19)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.509 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -1.82868	SlogP: 0.9118	Reactive groups: 0

Topological Properties
Globularity: 0.0614376	Sterimol/B1: 2.9765	Sterimol/B2: 3.2357	Sterimol/B3: 3.79801
Sterimol/B4: 7.8318	Sterimol/L: 15.1958

Surface and Volume Properties
Accessible surface: 584.203	Positive charged surface: 473.349	Negative charged surface: 110.854	Volume: 292.75
Hydrophobic surface: 507.625	Hydrophilic surface: 76.578

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

MMs03368564
PUBCHEM-ZINC05743198