MMsINC Database Search


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MMsINC code: MMs02398308

Type: Ionized
Formula: C₁₆H₁₃O₃-

SMILES:

o1c2cc(ccc2c2c1cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C16H14O3/c17-16(18)7-3-4-11-8-9-13-12-5-1-2-6-14(12)19-15(13)10-11/h1-2,5-6,8-10H,3-4,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1526 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -5.36535	SlogP: 2.65857	Reactive groups: 0

Topological Properties
Globularity: 0.0417981	Sterimol/B1: 3.45873	Sterimol/B2: 3.62812	Sterimol/B3: 3.75787
Sterimol/B4: 4.81653	Sterimol/L: 16.8961

Surface and Volume Properties
Accessible surface: 486.061	Positive charged surface: 261.057	Negative charged surface: 213.914	Volume: 244.25
Hydrophobic surface: 377.269	Hydrophilic surface: 108.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02398307
NCID-ZINC04726313