MMsINC Database Search


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MMsINC code: MMs00018372

Type: Ionized
Formula: C₁₈H₂₈NO₄+

SMILES:

O(C(=O)CC[NH+](CCc1ccccc1)CCC(OCC)=O)CC

InChI:

InChI=1/C18H27NO4/c1-3-22-17(20)11-14-19(15-12-18(21)23-4-2)13-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1243 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.52801	SlogP: 1.02037	Reactive groups: 1

Topological Properties
Globularity: 0.0639531	Sterimol/B1: 2.51802	Sterimol/B2: 4.24383	Sterimol/B3: 5.71488
Sterimol/B4: 9.48854	Sterimol/L: 17.0445

Surface and Volume Properties
Accessible surface: 679.71	Positive charged surface: 471.912	Negative charged surface: 207.799	Volume: 341.625
Hydrophobic surface: 542.904	Hydrophilic surface: 136.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00018371
ACROSORGANICS-ZINC04528655