MMsINC Database Search


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MMsINC code: MMs01555822

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1CCOc2c1cc(cc2)C(=O)COC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H18O7/c1-24-18-10-13(2-5-15(18)21)3-7-20(23)27-12-16(22)14-4-6-17-19(11-14)26-9-8-25-17/h2-7,10-11,21H,8-9,12H2,1H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.526 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -4.30971	SlogP: 2.6113	Reactive groups: 0

Topological Properties
Globularity: 0.00489889	Sterimol/B1: 2.16208	Sterimol/B2: 2.89017	Sterimol/B3: 2.92657
Sterimol/B4: 6.86372	Sterimol/L: 21.8618

Surface and Volume Properties
Accessible surface: 661.816	Positive charged surface: 434.666	Negative charged surface: 227.149	Volume: 333.875
Hydrophobic surface: 502.243	Hydrophilic surface: 159.573

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.