MMsINC Database Search


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MMsINC code: MMs02412490

Type: Neutral
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C(=O)c1ccccc1)C1CC2[N+](C(CC2)C1C(OC)=O)(C)C

InChI:

InChI=1/C18H24NO4/c1-19(2)13-9-10-14(19)16(18(21)22-3)15(11-13)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3/q+1/t13-,14+,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.891 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -2.60176	SlogP: 2.0123	Reactive groups: 0

Topological Properties
Globularity: 0.152351	Sterimol/B1: 3.40738	Sterimol/B2: 3.60521	Sterimol/B3: 4.27998
Sterimol/B4: 6.66867	Sterimol/L: 15.1174

Surface and Volume Properties
Accessible surface: 550.688	Positive charged surface: 406.316	Negative charged surface: 144.372	Volume: 311.5
Hydrophobic surface: 469.761	Hydrophilic surface: 80.927

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

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.