MMsINC Database Search


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MMsINC code: MMs01900042

Type: Neutral
Formula: C₂₄H₃₂NO₄+

SMILES:

O1CC[N+](CC1)(CC(OC(=O)CCc1ccccc1)COCc1ccccc1)C

InChI:

InChI=1/C24H32NO4/c1-25(14-16-27-17-15-25)18-23(20-28-19-22-10-6-3-7-11-22)29-24(26)13-12-21-8-4-2-5-9-21/h2-11,23H,12-20H2,1H3/q+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.964 kcal/mol

Physical Properties
Molecular Weight: 398.523 g/mol	logS: -3.67953	SlogP: 3.49097	Reactive groups: 1

Topological Properties
Globularity: 0.13006	Sterimol/B1: 2.99931	Sterimol/B2: 5.09547	Sterimol/B3: 5.12945
Sterimol/B4: 8.49895	Sterimol/L: 17.4801

Surface and Volume Properties
Accessible surface: 719.933	Positive charged surface: 504.642	Negative charged surface: 215.29	Volume: 407.625
Hydrophobic surface: 661.665	Hydrophilic surface: 58.268

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.