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ENAMINE-ZINC05798234

MMsINC code: MMs01640497

Type: Ionized
Formula: C₂₂H₂₂NO₄-

SMILES:

o1c2c(nc1/C(=C/c1ccc(OCCC(C)C)cc1)/CC(=O)[O-])cccc2

InChI:

InChI=1/C22H23NO4/c1-15(2)11-12-26-18-9-7-16(8-10-18)13-17(14-21(24)25)22-23-19-5-3-4-6-20(19)27-22/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,25)/p-1/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6996 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -5.85159	SlogP: 3.9333	Reactive groups: 0

Topological Properties
Globularity: 0.0322931	Sterimol/B1: 3.03785	Sterimol/B2: 4.09246	Sterimol/B3: 4.26426
Sterimol/B4: 5.25882	Sterimol/L: 21.7322

Surface and Volume Properties
Accessible surface: 675.1	Positive charged surface: 406.468	Negative charged surface: 268.632	Volume: 362.625
Hydrophobic surface: 524.83	Hydrophilic surface: 150.27

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

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Parent related molecule:

MMs01640496
ENAMINE-ZINC05798234