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MMsINC code: MMs00763616

Type: Ionized
Formula: C₂₁H₁₇NO₅-2

SMILES:

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

InChI:

InChI=1/C21H19NO5/c1-27-18-10-4-14(5-11-18)19-12-8-17(9-13-20(23)24)22(19)16-6-2-15(3-7-16)21(25)26/h2-8,10-12H,9,13H2,1H3,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1094 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -4.54754	SlogP: 1.19887	Reactive groups: 0

Topological Properties
Globularity: 0.0908459	Sterimol/B1: 2.53647	Sterimol/B2: 4.35922	Sterimol/B3: 5.47018
Sterimol/B4: 7.42431	Sterimol/L: 16.8669

Surface and Volume Properties
Accessible surface: 613.734	Positive charged surface: 329.491	Negative charged surface: 284.242	Volume: 342.125
Hydrophobic surface: 410.864	Hydrophilic surface: 202.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00763615
CHEMBRIDGE-ZINC04151202