MMsINC Database Search


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MMsINC code: MMs00521738

Type: Neutral
Formula: C₂₀H₁₆O₆

SMILES:

O1C2=C(C(CC1=O)c1ccc(OC)cc1OC)C(Oc1c2cccc1)=O

InChI:

InChI=1/C20H16O6/c1-23-11-7-8-12(16(9-11)24-2)14-10-17(21)26-19-13-5-3-4-6-15(13)25-20(22)18(14)19/h3-9,14H,10H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.962 kcal/mol

Physical Properties
Molecular Weight: 352.342 g/mol	logS: -5.40997	SlogP: 3.0646	Reactive groups: 0

Topological Properties
Globularity: 0.1669	Sterimol/B1: 2.12163	Sterimol/B2: 3.30747	Sterimol/B3: 5.04296
Sterimol/B4: 8.20296	Sterimol/L: 15.3266

Surface and Volume Properties
Accessible surface: 566.015	Positive charged surface: 380.331	Negative charged surface: 185.685	Volume: 313.125
Hydrophobic surface: 457.258	Hydrophilic surface: 108.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.