MMsINC Database Search


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MMsINC code: MMs03563024

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C(C2C(C(OC2=O)c2ccc(OC)cc2)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18O6/c1-23-13-7-3-11(4-8-13)17-15-16(20(22)25-17)18(26-19(15)21)12-5-9-14(24-2)10-6-12/h3-10,15-18H,1-2H3/t15-,16+,17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.651 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -3.85408	SlogP: 3.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0486329	Sterimol/B1: 3.50495	Sterimol/B2: 3.67831	Sterimol/B3: 4.12165
Sterimol/B4: 5.43957	Sterimol/L: 18.7749

Surface and Volume Properties
Accessible surface: 573.291	Positive charged surface: 376.56	Negative charged surface: 196.73	Volume: 321.625
Hydrophobic surface: 440.368	Hydrophilic surface: 132.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.