MMsINC Database Search


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MMsINC code: MMs03494280

Type: Neutral
Formula: C₁₉H₁₈O₇

SMILES:

O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.743 kcal/mol

Physical Properties
Molecular Weight: 358.346 g/mol	logS: -4.38806	SlogP: 3.0428	Reactive groups: 1

Topological Properties
Globularity: 0.0160241	Sterimol/B1: 2.74398	Sterimol/B2: 2.78307	Sterimol/B3: 4.59526
Sterimol/B4: 6.6335	Sterimol/L: 18.4409

Surface and Volume Properties
Accessible surface: 608.883	Positive charged surface: 473.845	Negative charged surface: 135.038	Volume: 322.625
Hydrophobic surface: 501.44	Hydrophilic surface: 107.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.