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MMsINC code: MMs00424586

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NCCCCCC(O)=O

InChI:

InChI=1/C18H27NO4/c1-2-3-7-14-23-16-11-9-15(10-12-16)18(22)19-13-6-4-5-8-17(20)21/h9-12H,2-8,13-14H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5437 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.62388	SlogP: 3.6304	Reactive groups: 0

Topological Properties
Globularity: 0.0088655	Sterimol/B1: 2.37513	Sterimol/B2: 2.37611	Sterimol/B3: 2.40847
Sterimol/B4: 8.32928	Sterimol/L: 23.1878

Surface and Volume Properties
Accessible surface: 665.704	Positive charged surface: 467.031	Negative charged surface: 198.674	Volume: 332.5
Hydrophobic surface: 492.99	Hydrophilic surface: 172.714

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

MMs00424587
ASINEX-ZINC04989555