MMsINC Database Search


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MMsINC code: MMs01981227

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

o1c2c(cc(cc2)CC(=O)c2c(cc(O)cc2O)C)cc1C(OCC)=O

InChI:

InChI=1/C20H18O6/c1-3-25-20(24)18-9-13-7-12(4-5-17(13)26-18)8-15(22)19-11(2)6-14(21)10-16(19)23/h4-7,9-10,21,23H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3516 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.57637	SlogP: 3.75449	Reactive groups: 0

Topological Properties
Globularity: 0.0182604	Sterimol/B1: 2.47701	Sterimol/B2: 3.74944	Sterimol/B3: 3.84838
Sterimol/B4: 5.00988	Sterimol/L: 21.0887

Surface and Volume Properties
Accessible surface: 623.457	Positive charged surface: 382.745	Negative charged surface: 235.279	Volume: 329.125
Hydrophobic surface: 431.873	Hydrophilic surface: 191.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.