MMsINC Database Search


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MMsINC code: MMs00633399

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C14H18N2O4/c1-19-13(17)11-6-2-3-7-12(11)16-14(18)15-9-10-5-4-8-20-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,15,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4262 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.50494	SlogP: 1.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0367489	Sterimol/B1: 1.969	Sterimol/B2: 3.14526	Sterimol/B3: 3.91431
Sterimol/B4: 8.88652	Sterimol/L: 15.394

Surface and Volume Properties
Accessible surface: 534.54	Positive charged surface: 399.175	Negative charged surface: 135.365	Volume: 261.75
Hydrophobic surface: 438.514	Hydrophilic surface: 96.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.