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MMsINC code: MMs00680781

Type: Ionized
Formula: C₁₉H₁₇NO₆-2

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19NO6/c1-11(2)12-3-5-16(6-4-12)26-10-17(21)20-15-8-13(18(22)23)7-14(9-15)19(24)25/h3-9,11H,10H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6111 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -5.39575	SlogP: 0.5545	Reactive groups: 0

Topological Properties
Globularity: 0.0173798	Sterimol/B1: 2.38689	Sterimol/B2: 4.91056	Sterimol/B3: 4.91353
Sterimol/B4: 5.92161	Sterimol/L: 19.3636

Surface and Volume Properties
Accessible surface: 627.617	Positive charged surface: 320.55	Negative charged surface: 307.067	Volume: 328.625
Hydrophobic surface: 357.737	Hydrophilic surface: 269.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00680780
CHEMBRIDGE-ZINC01177123