MMsINC Database Search


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MMsINC code: MMs03545604

Type: Ionized
Formula: C₂₄H₂₆NO₃-

SMILES:

o1c(c(nc1CCCCCCCCC(=O)[O-])-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H27NO3/c26-22(27)18-12-4-2-1-3-11-17-21-25-23(19-13-7-5-8-14-19)24(28-21)20-15-9-6-10-16-20/h5-10,13-16H,1-4,11-12,17-18H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9923 kcal/mol

Physical Properties
Molecular Weight: 376.476 g/mol	logS: -7.45925	SlogP: 5.03167	Reactive groups: 0

Topological Properties
Globularity: 0.0420218	Sterimol/B1: 2.81425	Sterimol/B2: 3.03353	Sterimol/B3: 5.05068
Sterimol/B4: 9.56734	Sterimol/L: 21.3675

Surface and Volume Properties
Accessible surface: 728.887	Positive charged surface: 463.404	Negative charged surface: 265.483	Volume: 388.75
Hydrophobic surface: 612.006	Hydrophilic surface: 116.881

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03545603
PUBCHEM-ZINC06116623