MMsINC Database Search


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MMsINC code: MMs03480147

Type: Ionized
Formula: C₂₁H₁₁N₂O₃-

SMILES:

o1c(ccc1\C=C(\C#N)/c1ccc(cc1)C#N)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H12N2O3/c22-12-14-4-6-15(7-5-14)18(13-23)11-19-8-9-20(26-19)16-2-1-3-17(10-16)21(24)25/h1-11H,(H,24,25)/p-1/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1536 kcal/mol

Physical Properties
Molecular Weight: 339.33 g/mol	logS: -6.74665	SlogP: 3.24597	Reactive groups: 0

Topological Properties
Globularity: 0.175805	Sterimol/B1: 3.98726	Sterimol/B2: 4.11599	Sterimol/B3: 4.26542
Sterimol/B4: 7.79834	Sterimol/L: 14.2342

Surface and Volume Properties
Accessible surface: 546.445	Positive charged surface: 249.236	Negative charged surface: 297.209	Volume: 321.75
Hydrophobic surface: 338.676	Hydrophilic surface: 207.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03480146
PUBCHEM-ZINC05996164