MMsINC Database Search


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MMsINC code: MMs02516561

Type: Neutral
Formula: C₁₉H₁₈O₈

SMILES:

O1c2c(cc(OC)c(OC)c2)C2(O)C(Oc3c(ccc(OC)c3)C2=O)C1O

InChI:

InChI=1/C19H18O8/c1-23-9-4-5-10-12(6-9)26-17-18(21)27-13-8-15(25-3)14(24-2)7-11(13)19(17,22)16(10)20/h4-8,17-18,21-22H,1-3H3/t17-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.857 kcal/mol

Physical Properties
Molecular Weight: 374.345 g/mol	logS: -3.48292	SlogP: 1.5662	Reactive groups: 0

Topological Properties
Globularity: 0.271881	Sterimol/B1: 3.1172	Sterimol/B2: 5.16535	Sterimol/B3: 6.48476
Sterimol/B4: 7.2674	Sterimol/L: 15.0239

Surface and Volume Properties
Accessible surface: 589.287	Positive charged surface: 434.882	Negative charged surface: 154.405	Volume: 323.25
Hydrophobic surface: 436.798	Hydrophilic surface: 152.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.