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MMsINC code: MMs00497496

Type: Ionized
Formula: C₂₂H₂₂NO₃-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23NO3/c1-15-4-7-19(14-16(15)2)23-18(9-13-22(24)25)8-12-21(23)17-5-10-20(26-3)11-6-17/h4-8,10-12,14H,9,13H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3216 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -5.26553	SlogP: 3.45221	Reactive groups: 0

Topological Properties
Globularity: 0.0965637	Sterimol/B1: 1.969	Sterimol/B2: 3.84303	Sterimol/B3: 3.91193
Sterimol/B4: 10.2399	Sterimol/L: 17.1134

Surface and Volume Properties
Accessible surface: 610.758	Positive charged surface: 381.71	Negative charged surface: 229.047	Volume: 354.125
Hydrophobic surface: 508.279	Hydrophilic surface: 102.479

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00497495
CHEMBLOCK-ZINC00099256