MMsINC Database Search


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MMsINC code: MMs02640683

Type: Neutral
Formula: C₁₈H₂₈NO₄+

SMILES:

O1CC[N+](CC1)(CCOC(=O)c1ccc(OCC(C)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.909 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.60673	SlogP: 2.355	Reactive groups: 0

Topological Properties
Globularity: 0.0488713	Sterimol/B1: 2.46263	Sterimol/B2: 3.80695	Sterimol/B3: 4.16828
Sterimol/B4: 7.54266	Sterimol/L: 17.1422

Surface and Volume Properties
Accessible surface: 596.128	Positive charged surface: 454.603	Negative charged surface: 141.524	Volume: 329
Hydrophobic surface: 480.482	Hydrophilic surface: 115.646

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

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.