MMsINC Database Search


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MMsINC code: MMs00449109

Type: Neutral
Formula: C₁₈H₂₄NO₄+

SMILES:

O(C(=O)c1ccccc1)C1C2CC[N+](C1)(CC2)CC(OCC)=O

InChI:

InChI=1/C18H24NO4/c1-2-22-17(20)13-19-10-8-14(9-11-19)16(12-19)23-18(21)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3/q+1/t14-,16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.608 kcal/mol

Physical Properties
Molecular Weight: 318.393 g/mol	logS: -3.04705	SlogP: 2.0155	Reactive groups: 1

Topological Properties
Globularity: 0.0868308	Sterimol/B1: 2.51498	Sterimol/B2: 3.5664	Sterimol/B3: 4.19194
Sterimol/B4: 6.85163	Sterimol/L: 18.4101

Surface and Volume Properties
Accessible surface: 574.55	Positive charged surface: 408.885	Negative charged surface: 165.665	Volume: 311.625
Hydrophobic surface: 478.09	Hydrophilic surface: 96.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.