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MMsINC code: MMs03068410

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C25H23NO4/c1-2-29-20-12-13-23-21(14-20)22(15-24(27)28)25(26-23)18-8-10-19(11-9-18)30-16-17-6-4-3-5-7-17/h3-14,26H,2,15-16H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0683 kcal/mol

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.55715	SlogP: 4.37137	Reactive groups: 0

Topological Properties
Globularity: 0.0258623	Sterimol/B1: 3.31098	Sterimol/B2: 3.94609	Sterimol/B3: 5.23582
Sterimol/B4: 5.46547	Sterimol/L: 23.6722

Surface and Volume Properties
Accessible surface: 720.807	Positive charged surface: 417.716	Negative charged surface: 299.926	Volume: 394.375
Hydrophobic surface: 581.569	Hydrophilic surface: 139.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03068409
PUBCHEM-ZINC03746359