MMsINC Database Search


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MMsINC code: MMs00453174

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1CCCC1CNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C16H22N2O4/c1-21-15(19)14(10-12-6-3-2-4-7-12)18-16(20)17-11-13-8-5-9-22-13/h2-4,6-7,13-14H,5,8-11H2,1H3,(H2,17,18,20)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7525 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.53689	SlogP: 1.24887	Reactive groups: 1

Topological Properties
Globularity: 0.0782192	Sterimol/B1: 1.969	Sterimol/B2: 3.34739	Sterimol/B3: 3.54346
Sterimol/B4: 11.0078	Sterimol/L: 14.7077

Surface and Volume Properties
Accessible surface: 595.146	Positive charged surface: 433.71	Negative charged surface: 161.435	Volume: 298.5
Hydrophobic surface: 504.742	Hydrophilic surface: 90.404

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

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.