MMsINC Database Search


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MMsINC code: MMs02235771

Type: Ionized
Formula: C₁₆H₁₅O₄-

SMILES:

O(C)c1ccccc1C(OC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H16O4/c1-19-14-10-6-5-9-13(14)15(20-2)11-7-3-4-8-12(11)16(17)18/h3-10,15H,1-2H3,(H,17,18)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1974 kcal/mol

Physical Properties
Molecular Weight: 271.292 g/mol	logS: -3.54921	SlogP: 1.89	Reactive groups: 0

Topological Properties
Globularity: 0.394539	Sterimol/B1: 2.12827	Sterimol/B2: 3.51652	Sterimol/B3: 5.8725
Sterimol/B4: 8.2437	Sterimol/L: 11.6935

Surface and Volume Properties
Accessible surface: 470.807	Positive charged surface: 297.804	Negative charged surface: 173.003	Volume: 265
Hydrophobic surface: 405.57	Hydrophilic surface: 65.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02235770
NCID-ZINC01577538