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ENAMINE-ZINC05937856

MMsINC code: MMs01646874

Type: Ionized
Formula: C₂₂H₁₅NO₄-2

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C22H17NO4/c24-21(25)14-10-8-13(9-11-14)12-15-4-3-6-17-19(22(26)27)16-5-1-2-7-18(16)23-20(15)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)(H,26,27)/p-2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6903 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -5.42392	SlogP: 1.83867	Reactive groups: 0

Topological Properties
Globularity: 0.053374	Sterimol/B1: 3.55017	Sterimol/B2: 3.6303	Sterimol/B3: 3.67894
Sterimol/B4: 7.10637	Sterimol/L: 17.5817

Surface and Volume Properties
Accessible surface: 590.715	Positive charged surface: 290.082	Negative charged surface: 295.064	Volume: 329.875
Hydrophobic surface: 410.436	Hydrophilic surface: 180.279

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

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Parent related molecule:

MMs01646873
ENAMINE-ZINC05937856