MMsINC Database Search


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MMsINC code: MMs00910077

Type: Ionized
Formula: C₁₅H₂₆NO₄+

SMILES:

O(CC[NH+](Cc1ccccc1)CCOCCO)CCO

InChI:

InChI=1/C15H25NO4/c17-8-12-19-10-6-16(7-11-20-13-9-18)14-15-4-2-1-3-5-15/h1-5,17-18H,6-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7677 kcal/mol

Physical Properties
Molecular Weight: 284.376 g/mol	logS: -1.11214	SlogP: -0.6443	Reactive groups: 0

Topological Properties
Globularity: 0.167853	Sterimol/B1: 3.04456	Sterimol/B2: 3.24541	Sterimol/B3: 4.50008
Sterimol/B4: 9.60052	Sterimol/L: 13.415

Surface and Volume Properties
Accessible surface: 548.698	Positive charged surface: 426.014	Negative charged surface: 122.684	Volume: 298.625
Hydrophobic surface: 454.082	Hydrophilic surface: 94.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00910076
CHEMDIV-ZINC03157018