MMsINC Database Search


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MMsINC code: MMs03140585

Type: Neutral
Formula: C₁₈H₂₆NO₄+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(CC2O)C1)(C)C

InChI:

InChI=1/C18H26NO4/c1-19(2)13-8-14(10-16(19)17(21)9-13)23-18(22)15(11-20)12-6-4-3-5-7-12/h3-7,13-17,20-21H,8-11H2,1-2H3/q+1/t13-,14-,15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.301 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -1.96806	SlogP: 1.0463	Reactive groups: 0

Topological Properties
Globularity: 0.116478	Sterimol/B1: 2.32604	Sterimol/B2: 3.54984	Sterimol/B3: 4.21195
Sterimol/B4: 6.22922	Sterimol/L: 15.3895

Surface and Volume Properties
Accessible surface: 528.048	Positive charged surface: 396.856	Negative charged surface: 131.192	Volume: 310.375
Hydrophobic surface: 404.326	Hydrophilic surface: 123.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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.