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MMsINC code: MMs01801372

Type: Ionized
Formula: C₂₃H₂₂NO₄+

SMILES:

o1c(ccc1\C=C/1\Oc2c(ccc(O)c2C[NH+](Cc2ccccc2)C)C\1=O)C

InChI:

InChI=1/C23H21NO4/c1-15-8-9-17(27-15)12-21-22(26)18-10-11-20(25)19(23(18)28-21)14-24(2)13-16-6-4-3-5-7-16/h3-12,25H,13-14H2,1-2H3/p+1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4246 kcal/mol

Physical Properties
Molecular Weight: 376.432 g/mol	logS: -5.86646	SlogP: 3.65752	Reactive groups: 1

Topological Properties
Globularity: 0.0732007	Sterimol/B1: 2.43936	Sterimol/B2: 5.06841	Sterimol/B3: 5.31365
Sterimol/B4: 7.8838	Sterimol/L: 17.3885

Surface and Volume Properties
Accessible surface: 659.835	Positive charged surface: 420.983	Negative charged surface: 238.853	Volume: 372.5
Hydrophobic surface: 560.332	Hydrophilic surface: 99.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01801371
IBS-ZINC02203063