MMsINC Database Search


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MMsINC code: MMs03677652

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1ccccc1)CO

InChI:

InChI=1/C14H18N2O4/c17-10-12(14(19)16-6-8-20-9-7-16)15-13(18)11-4-2-1-3-5-11/h1-5,12,17H,6-10H2,(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7741 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.68653	SlogP: -0.3639	Reactive groups: 0

Topological Properties
Globularity: 0.121556	Sterimol/B1: 2.96413	Sterimol/B2: 3.55837	Sterimol/B3: 4.74067
Sterimol/B4: 5.07756	Sterimol/L: 15.0321

Surface and Volume Properties
Accessible surface: 512.504	Positive charged surface: 355.197	Negative charged surface: 157.307	Volume: 261.875
Hydrophobic surface: 393.386	Hydrophilic surface: 119.118

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.