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PUBCHEM-ZINC05908231

MMsINC code: MMs03439775

Type: Ionized
Formula: C₂₃H₂₆NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+]2CCCCC2CC)=C(O)C(=C1)c1ccccc1

InChI:

InChI=1/C23H25NO3/c1-2-17-10-6-7-13-24(17)14-19-21(25)12-11-18-22(26)20(15-27-23(18)19)16-8-4-3-5-9-16/h3-5,8-9,11-12,15,17,26H,2,6-7,10,13-14H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1819 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.465 g/mol	logS: -5.0436	SlogP: 3.1102	Reactive groups: 1

Topological Properties
Globularity: 0.127448	Sterimol/B1: 2.13792	Sterimol/B2: 2.30748	Sterimol/B3: 6.14243
Sterimol/B4: 9.47903	Sterimol/L: 16.144

Surface and Volume Properties
Accessible surface: 636.479	Positive charged surface: 418.266	Negative charged surface: 213.034	Volume: 368
Hydrophobic surface: 547.002	Hydrophilic surface: 89.477

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

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:

MMs03439774
PUBCHEM-ZINC05908231