MMsINC Database Search


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MMsINC code: MMs00730050

Type: Ionized
Formula: C₂₆H₁₈NO₃-

SMILES:

O=C(Nc1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C26H19NO3/c28-25(27-24-17-9-8-12-19(24)18-10-2-1-3-11-18)22-15-6-4-13-20(22)21-14-5-7-16-23(21)26(29)30/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)=97.914 kcal/mol

Physical Properties
Molecular Weight: 392.434 g/mol	logS: -8.43748	SlogP: 4.6364	Reactive groups: 0

Topological Properties
Globularity: 0.430777	Sterimol/B1: 2.45212	Sterimol/B2: 3.49574	Sterimol/B3: 6.29519
Sterimol/B4: 8.4496	Sterimol/L: 12.5212

Surface and Volume Properties
Accessible surface: 620.658	Positive charged surface: 334.02	Negative charged surface: 284.823	Volume: 382
Hydrophobic surface: 563.358	Hydrophilic surface: 57.3

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:

MMs00730049
CHEMBRIDGE-ZINC02869730