MMsINC Database Search


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MMsINC code: MMs00844428

Type: Ionized
Formula: C₁₆H₁₃O₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C16H14O3/c1-10-7-11(2)9-12(8-10)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0176 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -4.63538	SlogP: 1.89794	Reactive groups: 0

Topological Properties
Globularity: 0.143553	Sterimol/B1: 1.969	Sterimol/B2: 2.91136	Sterimol/B3: 5.21961
Sterimol/B4: 7.31624	Sterimol/L: 13.6018

Surface and Volume Properties
Accessible surface: 471.835	Positive charged surface: 243.541	Negative charged surface: 228.294	Volume: 247.875
Hydrophobic surface: 376.693	Hydrophilic surface: 95.142

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:

MMs00844427
CHEMDIV-ZINC00225424