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MMsINC code: MMs02292281

Type: Ionized
Formula: C₂₀H₂₆NO₄+

SMILES:

O1c2c(C=C(C(OCCC[NH+](CC)CC)=O)C1=O)cccc2CC=C

InChI:

InChI=1/C20H25NO4/c1-4-9-15-10-7-11-16-14-17(20(23)25-18(15)16)19(22)24-13-8-12-21(5-2)6-3/h4,7,10-11,14H,1,5-6,8-9,12-13H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7533 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -5.07661	SlogP: 1.57547	Reactive groups: 0

Topological Properties
Globularity: 0.0425731	Sterimol/B1: 2.00271	Sterimol/B2: 4.74665	Sterimol/B3: 5.37692
Sterimol/B4: 5.9783	Sterimol/L: 18.622

Surface and Volume Properties
Accessible surface: 676.981	Positive charged surface: 461.304	Negative charged surface: 215.676	Volume: 355.875
Hydrophobic surface: 484.074	Hydrophilic surface: 192.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02292280
NCID-ZINC01653209