MMsINC Database Search


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MMsINC code: MMs00282649

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(CCCCC)c1ccc(NC(=O)CCCC(O)=O)cc1

InChI:

InChI=1/C16H23NO4/c1-2-3-4-12-21-14-10-8-13(9-11-14)17-15(18)6-5-7-16(19)20/h8-11H,2-7,12H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6796 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.15822	SlogP: 3.449	Reactive groups: 0

Topological Properties
Globularity: 0.0148716	Sterimol/B1: 2.48576	Sterimol/B2: 3.38942	Sterimol/B3: 3.55061
Sterimol/B4: 4.17468	Sterimol/L: 22.6073

Surface and Volume Properties
Accessible surface: 606.285	Positive charged surface: 421.557	Negative charged surface: 184.728	Volume: 296.125
Hydrophobic surface: 433.09	Hydrophilic surface: 173.195

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00282650
ASINEX-ZINC02981331