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MMsINC code: MMs03841949

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/h3-7,13-14,16,20H,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)=79.9954 kcal/mol

Physical Properties
Molecular Weight: 394.491 g/mol	logS: -4.47266	SlogP: 2.8506	Reactive groups: 0

Topological Properties
Globularity: 0.0610031	Sterimol/B1: 2.43602	Sterimol/B2: 3.77263	Sterimol/B3: 5.06241
Sterimol/B4: 7.31821	Sterimol/L: 20.4127

Surface and Volume Properties
Accessible surface: 701.549	Positive charged surface: 517.961	Negative charged surface: 183.588	Volume: 394.75
Hydrophobic surface: 598.299	Hydrophilic surface: 103.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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