MMsINC Database Search


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MMsINC code: MMs02296374

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(c(O)c(CC=C(C)C)c(O)c2)C(=O)C=C1c1ccc(O)cc1O

InChI:

InChI=1/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-4,6-9,21-23,25H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6317 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.91965	SlogP: 3.63387	Reactive groups: 1

Topological Properties
Globularity: 0.0525603	Sterimol/B1: 2.92968	Sterimol/B2: 3.21506	Sterimol/B3: 4.36239
Sterimol/B4: 5.85728	Sterimol/L: 18.417

Surface and Volume Properties
Accessible surface: 584.578	Positive charged surface: 364.073	Negative charged surface: 220.505	Volume: 324.125
Hydrophobic surface: 387.252	Hydrophilic surface: 197.326

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.