MMsINC Database Search


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MMsINC code: MMs00703957

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

O1CC[NH+](CC1)CCOCCOc1ccc(OC)cc1

InChI:

InChI=1/C15H23NO4/c1-17-14-2-4-15(5-3-14)20-13-12-19-11-8-16-6-9-18-10-7-16/h2-5H,6-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4877 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -1.79326	SlogP: 0.0057	Reactive groups: 0

Topological Properties
Globularity: 0.101909	Sterimol/B1: 3.60331	Sterimol/B2: 3.71331	Sterimol/B3: 4.55846
Sterimol/B4: 6.15492	Sterimol/L: 16.1649

Surface and Volume Properties
Accessible surface: 571.261	Positive charged surface: 481.73	Negative charged surface: 89.5315	Volume: 290.125
Hydrophobic surface: 522.118	Hydrophilic surface: 49.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00703956
CHEMBRIDGE-ZINC02190767