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MMsINC code: MMs00322028

Type: Ionized
Formula: C₂₆H₁₈NO₄-

SMILES:

O1C(=CC(C=C1c1ccccc1)=C(NC(=O)c1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C26H19NO4/c28-25(20-14-8-3-9-15-20)27-24(26(29)30)21-16-22(18-10-4-1-5-11-18)31-23(17-21)19-12-6-2-7-13-19/h1-17H,(H,27,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.604 kcal/mol

Physical Properties
Molecular Weight: 408.433 g/mol	logS: -7.53671	SlogP: 3.5328	Reactive groups: 0

Topological Properties
Globularity: 0.045561	Sterimol/B1: 3.25725	Sterimol/B2: 3.54465	Sterimol/B3: 3.57484
Sterimol/B4: 10.2186	Sterimol/L: 18.6004

Surface and Volume Properties
Accessible surface: 699.404	Positive charged surface: 331.69	Negative charged surface: 362.534	Volume: 393.875
Hydrophobic surface: 594.995	Hydrophilic surface: 104.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00322027
ASINEX-ZINC04257922