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MMsINC code: MMs02602728

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(C(=O)C(OCC(O)=O)=C1c1ccc(OC)cc1)c(cc(c2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.374 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.62896	SlogP: 3.35714	Reactive groups: 1

Topological Properties
Globularity: 0.0477877	Sterimol/B1: 2.31444	Sterimol/B2: 2.9476	Sterimol/B3: 3.9226
Sterimol/B4: 9.04498	Sterimol/L: 16.2961

Surface and Volume Properties
Accessible surface: 601.747	Positive charged surface: 390.247	Negative charged surface: 211.5	Volume: 326.25
Hydrophobic surface: 466.59	Hydrophilic surface: 135.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02602729
OTAVA-ZINC05556500