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MMsINC code: MMs01820127

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(CCCCC)c1ccccc1C(=O)NCCCC(O)=O

InChI:

InChI=1/C16H23NO4/c1-2-3-6-12-21-14-9-5-4-8-13(14)16(20)17-11-7-10-15(18)19/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3176 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.22034	SlogP: 2.8502	Reactive groups: 0

Topological Properties
Globularity: 0.0133279	Sterimol/B1: 2.37765	Sterimol/B2: 2.38572	Sterimol/B3: 2.49117
Sterimol/B4: 8.5687	Sterimol/L: 19.4124

Surface and Volume Properties
Accessible surface: 604.268	Positive charged surface: 420.126	Negative charged surface: 184.142	Volume: 297.875
Hydrophobic surface: 443.195	Hydrophilic surface: 161.073

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

MMs01820128
IBS-ZINC02271049