MMsINC Database Search


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MMsINC code: MMs01874960

Type: Ionized
Formula: C₁₆H₁₁O₃-

SMILES:

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

InChI:

InChI=1/C16H12O3/c17-15(11-10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)16(18)19/h1-11H,(H,18,19)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3999 kcal/mol

Physical Properties
Molecular Weight: 251.261 g/mol	logS: -4.19336	SlogP: 1.9462	Reactive groups: 1

Topological Properties
Globularity: 0.0908413	Sterimol/B1: 3.08674	Sterimol/B2: 3.73629	Sterimol/B3: 4.84867
Sterimol/B4: 4.94783	Sterimol/L: 14.8605

Surface and Volume Properties
Accessible surface: 478.336	Positive charged surface: 217.08	Negative charged surface: 261.256	Volume: 243.75
Hydrophobic surface: 374.587	Hydrophilic surface: 103.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01874959
IBS-ZINC04026424