MMsINC Database Search


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MMsINC code: MMs00807157

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CC[NH+](CC1)CCOc1ccccc1OCCCC

InChI:

InChI=1/C16H25NO3/c1-2-3-11-19-15-6-4-5-7-16(15)20-14-10-17-8-12-18-13-9-17/h4-7H,2-3,8-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3674 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.69482	SlogP: 1.1594	Reactive groups: 0

Topological Properties
Globularity: 0.269805	Sterimol/B1: 3.55261	Sterimol/B2: 4.95315	Sterimol/B3: 5.30188
Sterimol/B4: 5.88315	Sterimol/L: 13.041

Surface and Volume Properties
Accessible surface: 526.947	Positive charged surface: 418.567	Negative charged surface: 108.38	Volume: 298.375
Hydrophobic surface: 464.666	Hydrophilic surface: 62.281

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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Parent related molecule:

MMs00807156
CHEMBRIDGE-ZINC04869369