MMsINC Database Search


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MMsINC code: MMs02827237

Type: Ionized
Formula: C₁₇H₂₈NO₃+

SMILES:

O(C(=O)c1ccc(cc1)COCCC[NH+](CC)CC)CC

InChI:

InChI=1/C17H27NO3/c1-4-18(5-2)12-7-13-20-14-15-8-10-16(11-9-15)17(19)21-6-3/h8-11H,4-7,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8756 kcal/mol

Physical Properties
Molecular Weight: 294.415 g/mol	logS: -2.93971	SlogP: 1.9611	Reactive groups: 0

Topological Properties
Globularity: 0.0562493	Sterimol/B1: 2.31963	Sterimol/B2: 2.39774	Sterimol/B3: 5.83657
Sterimol/B4: 6.60539	Sterimol/L: 19.6866

Surface and Volume Properties
Accessible surface: 639.86	Positive charged surface: 475.463	Negative charged surface: 164.398	Volume: 324.25
Hydrophobic surface: 511.257	Hydrophilic surface: 128.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02827236
PUBCHEM-ZINC01853767