MMsINC Database Search


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MMsINC code: MMs00424587

Type: Ionized
Formula: C₁₈H₂₆NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.764 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -3.88433	SlogP: 2.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0102828	Sterimol/B1: 2.51775	Sterimol/B2: 2.7082	Sterimol/B3: 3.14853
Sterimol/B4: 7.60265	Sterimol/L: 23.8162

Surface and Volume Properties
Accessible surface: 659.882	Positive charged surface: 454.498	Negative charged surface: 205.384	Volume: 332
Hydrophobic surface: 490.31	Hydrophilic surface: 169.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00424586
ASINEX-ZINC04989555