MMsINC Database Search


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MMsINC code: MMs01796008

Type: Ionized
Formula: C₂₁H₁₉O₅-

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H20O5/c1-12-5-4-6-15(9-12)11-25-18-8-7-16-13(2)17(10-19(22)23)21(24)26-20(16)14(18)3/h4-9H,10-11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1723 kcal/mol

Physical Properties
Molecular Weight: 351.378 g/mol	logS: -5.70187	SlogP: 2.98134	Reactive groups: 0

Topological Properties
Globularity: 0.0348103	Sterimol/B1: 2.93336	Sterimol/B2: 3.44066	Sterimol/B3: 4.34122
Sterimol/B4: 5.35476	Sterimol/L: 19.3131

Surface and Volume Properties
Accessible surface: 614.77	Positive charged surface: 339.737	Negative charged surface: 275.033	Volume: 334.625
Hydrophobic surface: 475.461	Hydrophilic surface: 139.309

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:

MMs01796007
IBS-ZINC02151660