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PUBCHEM-ZINC06906752

MMsINC code: MMs03897162

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)=67.1174 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: 0.0623435	Sterimol/B1: 4.06556	Sterimol/B2: 4.58904	Sterimol/B3: 5.49591
Sterimol/B4: 6.18902	Sterimol/L: 18.051

Surface and Volume Properties
Accessible surface: 668.973	Positive charged surface: 415.222	Negative charged surface: 253.751	Volume: 359.625
Hydrophobic surface: 524.239	Hydrophilic surface: 144.734

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:

MMs03897161
PUBCHEM-ZINC06906752