MMsINC Database Search


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MMsINC code: MMs02244740

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(C(=O)C(O)=C1c1ccccc1)c(OC)c(OC)c(O)c2

InChI:

InChI=1/C17H14O6/c1-21-16-10(18)8-11-12(17(16)22-2)13(19)14(20)15(23-11)9-6-4-3-5-7-9/h3-8,18,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.502 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.96138	SlogP: 2.9113	Reactive groups: 1

Topological Properties
Globularity: 0.0611137	Sterimol/B1: 2.33921	Sterimol/B2: 4.10863	Sterimol/B3: 4.22048
Sterimol/B4: 5.55748	Sterimol/L: 16.2849

Surface and Volume Properties
Accessible surface: 529.866	Positive charged surface: 366.976	Negative charged surface: 162.89	Volume: 281.625
Hydrophobic surface: 412.012	Hydrophilic surface: 117.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.