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MMsINC code: MMs03841950

Type: Ionized
Formula: C₂₄H₂₈NO₄+

SMILES:

O(C)c1cc2c(cc1OC)C(O)=C(CC1CC[NH+](CC1)Cc1ccccc1)C2=O

InChI:

InChI=1/C24H27NO4/c1-28-21-13-18-19(14-22(21)29-2)24(27)20(23(18)26)12-16-8-10-25(11-9-16)15-17-6-4-3-5-7-17/h3-7,13-14,16,26H,8-12,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5045 kcal/mol

Physical Properties
Molecular Weight: 394.491 g/mol	logS: -4.25447	SlogP: 3.3208	Reactive groups: 1

Topological Properties
Globularity: 0.0690946	Sterimol/B1: 2.24388	Sterimol/B2: 2.99103	Sterimol/B3: 4.99712
Sterimol/B4: 9.07826	Sterimol/L: 18.4966

Surface and Volume Properties
Accessible surface: 699.722	Positive charged surface: 526.456	Negative charged surface: 173.266	Volume: 395.25
Hydrophobic surface: 599.936	Hydrophilic surface: 99.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03841947
PUBCHEM-ZINC06693992