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MMsINC code: MMs00798813

Type: Ionized
Formula: C₁₈H₂₈NO₄+

SMILES:

O1C(C[NH+](CC1C)CCOCCOc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C18H27NO4/c1-14-12-19(13-15(2)23-14)7-8-21-9-10-22-18-6-4-5-17(11-18)16(3)20/h4-6,11,14-15H,7-10,12-13H2,1-3H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2535 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.70957	SlogP: 0.9767	Reactive groups: 0

Topological Properties
Globularity: 0.15506	Sterimol/B1: 2.31252	Sterimol/B2: 5.46856	Sterimol/B3: 5.59297
Sterimol/B4: 6.59853	Sterimol/L: 15.3784

Surface and Volume Properties
Accessible surface: 620.423	Positive charged surface: 464.527	Negative charged surface: 155.897	Volume: 335.375
Hydrophobic surface: 513.255	Hydrophilic surface: 107.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00798812
CHEMBRIDGE-ZINC04841591