MMsINC Database Search


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MMsINC code: MMs02741954

Type: Neutral
Formula: C₂₀H₁₆O₇

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)c1CC(Oc1c2)C(C)=C

InChI:

InChI=1/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.275 kcal/mol

Physical Properties
Molecular Weight: 368.341 g/mol	logS: -3.88415	SlogP: 3.18487	Reactive groups: 1

Topological Properties
Globularity: 0.0386447	Sterimol/B1: 2.04443	Sterimol/B2: 3.20986	Sterimol/B3: 4.78573
Sterimol/B4: 6.22029	Sterimol/L: 18.7625

Surface and Volume Properties
Accessible surface: 601.885	Positive charged surface: 374.695	Negative charged surface: 227.19	Volume: 323.875
Hydrophobic surface: 342.966	Hydrophilic surface: 258.919

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.