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PUBCHEM-ZINC05445286

MMsINC code: MMs03271706

Type: Ionized
Formula: C₂₃H₂₆NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+](C)C2CCCCC2)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C23H25NO3/c1-24(17-10-6-3-7-11-17)14-19-21(25)13-12-18-22(26)20(15-27-23(18)19)16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,17,26H,3,6-7,10-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0112 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -5.23161	SlogP: 3.1102	Reactive groups: 1

Topological Properties
Globularity: 0.0748138	Sterimol/B1: 2.62735	Sterimol/B2: 4.76122	Sterimol/B3: 5.00845
Sterimol/B4: 7.02127	Sterimol/L: 16.3323

Surface and Volume Properties
Accessible surface: 629.59	Positive charged surface: 426.972	Negative charged surface: 197.22	Volume: 369.375
Hydrophobic surface: 543.385	Hydrophilic surface: 86.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03271705
PUBCHEM-ZINC05445286