MMsINC Database Search


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MMsINC code: MMs02271096

Type: Ionized
Formula: C₁₆H₁₅O₄-

SMILES:

O(C)c1cc(ccc1OC)-c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C16H16O4/c1-19-14-8-7-13(10-15(14)20-2)12-5-3-11(4-6-12)9-16(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5123 kcal/mol

Physical Properties
Molecular Weight: 271.292 g/mol	logS: -4.20334	SlogP: 1.66317	Reactive groups: 0

Topological Properties
Globularity: 0.0473041	Sterimol/B1: 2.34175	Sterimol/B2: 3.35744	Sterimol/B3: 3.55005
Sterimol/B4: 7.10083	Sterimol/L: 15.9216

Surface and Volume Properties
Accessible surface: 522.721	Positive charged surface: 336.007	Negative charged surface: 181.876	Volume: 263.375
Hydrophobic surface: 421.619	Hydrophilic surface: 101.102

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

search links for this molecule:

Parent related molecule:

MMs02271095
NCID-ZINC01623852