MMsINC Database Search


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MMsINC code: MMs02273058

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

Oc1c2c(cc(c1)C)C(c1c(C2=O)c(O)ccc1)C(=O)C(OC(=O)C)C

InChI:

InChI=1/C20H18O6/c1-9-7-13-16(19(24)10(2)26-11(3)21)12-5-4-6-14(22)17(12)20(25)18(13)15(23)8-9/h4-8,10,16,22-23H,1-3H3/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.459 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.31379	SlogP: 2.60322	Reactive groups: 0

Topological Properties
Globularity: 0.178742	Sterimol/B1: 2.47118	Sterimol/B2: 2.4912	Sterimol/B3: 5.72328
Sterimol/B4: 9.09547	Sterimol/L: 14.3367

Surface and Volume Properties
Accessible surface: 581.966	Positive charged surface: 334.928	Negative charged surface: 247.038	Volume: 322.5
Hydrophobic surface: 392.317	Hydrophilic surface: 189.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.