MMsINC Database Search


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MMsINC code: MMs03881530

Type: Ionized
Formula: C₁₈H₂₈NO₅+

SMILES:

O1CCOC12CC[NH+](CC2)CC(O)CC(O)c1ccc(cc1)CO

InChI:

InChI=1/C18H27NO5/c20-13-14-1-3-15(4-2-14)17(22)11-16(21)12-19-7-5-18(6-8-19)23-9-10-24-18/h1-4,16-17,20-22H,5-13H2/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3701 kcal/mol

Physical Properties
Molecular Weight: 338.424 g/mol	logS: -1.84211	SlogP: -0.253	Reactive groups: 0

Topological Properties
Globularity: 0.0411236	Sterimol/B1: 2.78967	Sterimol/B2: 2.86785	Sterimol/B3: 4.44841
Sterimol/B4: 4.9369	Sterimol/L: 20.2022

Surface and Volume Properties
Accessible surface: 608.824	Positive charged surface: 484.108	Negative charged surface: 124.716	Volume: 332.625
Hydrophobic surface: 464.302	Hydrophilic surface: 144.522

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

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:

MMs03881529
PUBCHEM-ZINC06863281