MMsINC Database Search


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MMsINC code: MMs02602731

Type: Ionized
Formula: C₂₁H₁₉O₆-

SMILES:

O1c2c(C(=O)C(OC(C(=O)[O-])C)=C1c1ccc(OC)cc1)c(cc(c2)C)C

InChI:

InChI=1/C21H20O6/c1-11-9-12(2)17-16(10-11)27-19(14-5-7-15(25-4)8-6-14)20(18(17)22)26-13(3)21(23)24/h5-10,13H,1-4H3,(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.946 kcal/mol

Physical Properties
Molecular Weight: 367.377 g/mol	logS: -6.21662	SlogP: 2.41094	Reactive groups: 1

Topological Properties
Globularity: 0.0734959	Sterimol/B1: 2.24303	Sterimol/B2: 3.22643	Sterimol/B3: 4.53687
Sterimol/B4: 9.63831	Sterimol/L: 16.2631

Surface and Volume Properties
Accessible surface: 609.002	Positive charged surface: 380.504	Negative charged surface: 228.498	Volume: 343.25
Hydrophobic surface: 494.949	Hydrophilic surface: 114.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02602730
OTAVA-ZINC05556502