MMsINC Database Search


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MMsINC code: MMs01736819

Type: Neutral
Formula: C₁₆H₂₄NO₄+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)C)c2OC

InChI:

InChI=1/C16H24NO4/c1-10(18)7-12-14-11(5-6-17(12,2)3)8-13-15(16(14)19-4)21-9-20-13/h8,10,12,18H,5-7,9H2,1-4H3/q+1/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.482 kcal/mol

Physical Properties
Molecular Weight: 294.371 g/mol	logS: -1.64174	SlogP: 1.96387	Reactive groups: 0

Topological Properties
Globularity: 0.310229	Sterimol/B1: 2.40177	Sterimol/B2: 2.5083	Sterimol/B3: 6.18437
Sterimol/B4: 7.96612	Sterimol/L: 12.9207

Surface and Volume Properties
Accessible surface: 482.741	Positive charged surface: 401.521	Negative charged surface: 81.2197	Volume: 280.25
Hydrophobic surface: 356.329	Hydrophilic surface: 126.412

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

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.