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MMsINC code: MMs02639375

Type: Ionized
Formula: C₁₉H₂₈NO₄+

SMILES:

O(CC)c1ccc(cc1)C(=O)CC[NH+]1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C19H27NO4/c1-3-23-17-7-5-15(6-8-17)18(21)11-14-20-12-9-16(10-13-20)19(22)24-4-2/h5-8,16H,3-4,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5233 kcal/mol

Physical Properties
Molecular Weight: 334.436 g/mol	logS: -2.86704	SlogP: 1.5161	Reactive groups: 0

Topological Properties
Globularity: 0.0255175	Sterimol/B1: 2.52703	Sterimol/B2: 3.41164	Sterimol/B3: 3.50286
Sterimol/B4: 6.97385	Sterimol/L: 21.1899

Surface and Volume Properties
Accessible surface: 663.892	Positive charged surface: 488.468	Negative charged surface: 175.424	Volume: 346.125
Hydrophobic surface: 528.936	Hydrophilic surface: 134.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02639374
PUBCHEM-ZINC00206117