MMsINC Database Search


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MMsINC code: MMs01877963

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C=C(C(=O)c2c1cc(O)c(C\C=C(\CO)/C)c2O)c1ccc(O)cc1

InChI:

InChI=1/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17-18(19(14)24)20(25)15(10-26-17)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.317 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -3.52869	SlogP: 2.90067	Reactive groups: 1

Topological Properties
Globularity: 0.0652495	Sterimol/B1: 2.06084	Sterimol/B2: 3.08181	Sterimol/B3: 5.24279
Sterimol/B4: 6.9965	Sterimol/L: 17.3513

Surface and Volume Properties
Accessible surface: 589.904	Positive charged surface: 366.434	Negative charged surface: 223.47	Volume: 325.125
Hydrophobic surface: 385.082	Hydrophilic surface: 204.822

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.