MMsINC Database Search


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MMsINC code: MMs00352631

Type: Neutral
Formula: C₁₈H₂₈NO₄+

SMILES:

O1CC[N+](CC1)(CC(OC(=O)CC)COCc1ccccc1)C

InChI:

InChI=1/C18H28NO4/c1-3-18(20)23-17(13-19(2)9-11-21-12-10-19)15-22-14-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.235 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.17737	SlogP: 2.2682	Reactive groups: 1

Topological Properties
Globularity: 0.0912989	Sterimol/B1: 2.47458	Sterimol/B2: 3.70789	Sterimol/B3: 3.7266
Sterimol/B4: 8.23114	Sterimol/L: 16.6895

Surface and Volume Properties
Accessible surface: 596.524	Positive charged surface: 450.886	Negative charged surface: 145.638	Volume: 328.5
Hydrophobic surface: 513.6	Hydrophilic surface: 82.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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: no related molecules available.