MMsINC Database Search


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MMsINC code: MMs02372375

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(OC)CNC(=O)C(NC(=O)\C=C\c1ccccc1)C)C

InChI:

InChI=1/C16H22N2O4/c1-12(16(20)17-11-15(21-2)22-3)18-14(19)10-9-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H,17,20)(H,18,19)/b10-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8714 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.70262	SlogP: 0.9396	Reactive groups: 0

Topological Properties
Globularity: 0.0372784	Sterimol/B1: 2.31656	Sterimol/B2: 2.35936	Sterimol/B3: 5.30368
Sterimol/B4: 5.7725	Sterimol/L: 19.6759

Surface and Volume Properties
Accessible surface: 609.144	Positive charged surface: 415.464	Negative charged surface: 193.681	Volume: 303.75
Hydrophobic surface: 494.496	Hydrophilic surface: 114.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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.