MMsINC Database Search


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MMsINC code: MMs01786708

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1C=C(C(=O)c2c1cc(OCC(OC)=O)cc2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H18O7/c1-23-16-7-4-12(8-18(16)24-2)15-10-27-17-9-13(26-11-19(21)25-3)5-6-14(17)20(15)22/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.698 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -4.81859	SlogP: 2.8718	Reactive groups: 1

Topological Properties
Globularity: 0.0189461	Sterimol/B1: 2.18362	Sterimol/B2: 3.02657	Sterimol/B3: 3.27738
Sterimol/B4: 7.30256	Sterimol/L: 21.9062

Surface and Volume Properties
Accessible surface: 642.619	Positive charged surface: 445.7	Negative charged surface: 196.919	Volume: 337.5
Hydrophobic surface: 537.761	Hydrophilic surface: 104.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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.