MMsINC Database Search


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MMsINC code: MMs02842650

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(CC(O)CO)c1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C16H23NO4/c18-10-13(19)11-21-15-9-5-4-8-14(15)16(20)17-12-6-2-1-3-7-12/h4-5,8-9,12-13,18-19H,1-3,6-7,10-11H2,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6958 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.64745	SlogP: 1.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0505055	Sterimol/B1: 2.51541	Sterimol/B2: 3.13269	Sterimol/B3: 3.62116
Sterimol/B4: 9.10812	Sterimol/L: 15.5963

Surface and Volume Properties
Accessible surface: 563.07	Positive charged surface: 409.044	Negative charged surface: 154.027	Volume: 289.125
Hydrophobic surface: 440.077	Hydrophilic surface: 122.993

Pharmacophoric Properties
Hydrogen bond donors: 3	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.