MMsINC Database Search


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MMsINC code: MMs00797252

Type: Ionized
Formula: C₁₉H₁₇O₄-

SMILES:

O1C(C(C(C(=O)[O-])=C1C)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C19H18O4/c1-12-16(19(20)21)17(13-8-10-15(22-2)11-9-13)18(23-12)14-6-4-3-5-7-14/h3-11,17-18H,1-2H3,(H,20,21)/p-1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8432 kcal/mol

Physical Properties
Molecular Weight: 309.341 g/mol	logS: -4.12706	SlogP: 2.6697	Reactive groups: 0

Topological Properties
Globularity: 0.102183	Sterimol/B1: 2.23117	Sterimol/B2: 2.45948	Sterimol/B3: 5.31325
Sterimol/B4: 9.6119	Sterimol/L: 15.0754

Surface and Volume Properties
Accessible surface: 550.792	Positive charged surface: 326.826	Negative charged surface: 223.967	Volume: 302.375
Hydrophobic surface: 456.745	Hydrophilic surface: 94.047

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00797251
CHEMBRIDGE-ZINC04839598