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MMsINC code: MMs00863310

Type: Ionized
Formula: C₂₂H₂₀NO₄-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(ccc1)C(=O)C

InChI:

InChI=1/C22H21NO4/c1-15(24)17-4-3-5-19(14-17)23-18(9-13-22(25)26)8-12-21(23)16-6-10-20(27-2)11-7-16/h3-8,10-12,14H,9,13H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1394 kcal/mol

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -4.62996	SlogP: 3.03797	Reactive groups: 0

Topological Properties
Globularity: 0.100382	Sterimol/B1: 1.99312	Sterimol/B2: 2.55281	Sterimol/B3: 5.02863
Sterimol/B4: 10.2305	Sterimol/L: 16.9465

Surface and Volume Properties
Accessible surface: 618.732	Positive charged surface: 371.419	Negative charged surface: 247.313	Volume: 353.75
Hydrophobic surface: 481.221	Hydrophilic surface: 137.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00863309
CHEMDIV-ZINC01148686