MMsINC Database Search


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MMsINC code: MMs03540530

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

OC1C=Cc2c(c3c4c(ccc3)C(O)C(O)c3c4c2ccc3)C1O

InChI:

InChI=1/C20H16O4/c21-14-8-7-10-9-3-1-5-12-15(9)16-11(17(10)20(14)24)4-2-6-13(16)19(23)18(12)22/h1-8,14,18-24H/t14-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.021 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.02822	SlogP: 2.781	Reactive groups: 0

Topological Properties
Globularity: 0.0762191	Sterimol/B1: 2.55066	Sterimol/B2: 3.54022	Sterimol/B3: 3.59955
Sterimol/B4: 9.44141	Sterimol/L: 13.1766

Surface and Volume Properties
Accessible surface: 502.254	Positive charged surface: 297.703	Negative charged surface: 186.341	Volume: 291.375
Hydrophobic surface: 317.893	Hydrophilic surface: 184.361

Pharmacophoric Properties
Hydrogen bond donors: 4	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.