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MMsINC code: MMs01721542

Type: Neutral
Formula: C₂₂H₂₄NO₃+

SMILES:

Oc1cc(ccc1)\C=C/1\C[NH+](C\C(=C/c2cc(O)ccc2)\C\1=O)CCC

InChI:

InChI=1/C22H23NO3/c1-2-9-23-14-18(10-16-5-3-7-20(24)12-16)22(26)19(15-23)11-17-6-4-8-21(25)13-17/h3-8,10-13,24-25H,2,9,14-15H2,1H3/p+1/b18-10-,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1904 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -4.31593	SlogP: 2.4424	Reactive groups: 1

Topological Properties
Globularity: 0.120339	Sterimol/B1: 2.25884	Sterimol/B2: 3.32355	Sterimol/B3: 4.59615
Sterimol/B4: 11.0595	Sterimol/L: 15.88

Surface and Volume Properties
Accessible surface: 647.124	Positive charged surface: 427.575	Negative charged surface: 219.549	Volume: 356.75
Hydrophobic surface: 489.185	Hydrophilic surface: 157.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01721543
ENAMINE-ZINC07060307