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PUBCHEM-ZINC06308347

MMsINC code: MMs03669177

Type: Ionized
Formula: C₂₂H₂₈NO₄-

SMILES:

O=C1CC(CC(=O)C1/C(=N\CCCCCC(=O)[O-])/Cc1ccccc1)(C)C

InChI:

InChI=1/C22H29NO4/c1-22(2)14-18(24)21(19(25)15-22)17(13-16-9-5-3-6-10-16)23-12-8-4-7-11-20(26)27/h3,5-6,9-10,21H,4,7-8,11-15H2,1-2H3,(H,26,27)/p-1/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8496 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.469 g/mol	logS: -4.15362	SlogP: 2.55477	Reactive groups: 0

Topological Properties
Globularity: 0.167634	Sterimol/B1: 3.44449	Sterimol/B2: 4.02402	Sterimol/B3: 4.93242
Sterimol/B4: 8.07949	Sterimol/L: 16.063

Surface and Volume Properties
Accessible surface: 638.789	Positive charged surface: 390.327	Negative charged surface: 248.463	Volume: 375.125
Hydrophobic surface: 462.899	Hydrophilic surface: 175.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03669174
PUBCHEM-ZINC06308347