MMsINC Database Search


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MMsINC code: MMs00693860

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cc(OC)c(OC)cc2)=C1C(OCC)=O

InChI:

InChI=1/C20H18O7/c1-4-26-20(23)19-17(11-5-8-14(24-2)16(9-11)25-3)18(22)13-7-6-12(21)10-15(13)27-19/h5-10,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.266 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.03227	SlogP: 2.9589	Reactive groups: 1

Topological Properties
Globularity: 0.127428	Sterimol/B1: 2.34279	Sterimol/B2: 3.95283	Sterimol/B3: 4.67015
Sterimol/B4: 10.5571	Sterimol/L: 16.9882

Surface and Volume Properties
Accessible surface: 631.271	Positive charged surface: 458.63	Negative charged surface: 172.641	Volume: 333.125
Hydrophobic surface: 488.527	Hydrophilic surface: 142.744

Pharmacophoric Properties
Hydrogen bond donors: 1	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.