MMsINC Database Search


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MMsINC code: MMs02496207

Type: Neutral
Formula: C₁₆H₁₆O₆

SMILES:

O1C(C)C(O)C2=C(C1C)C(=O)c1c(cc(OC)cc1O)C2=O

InChI:

InChI=1/C16H16O6/c1-6-11-13(14(18)7(2)22-6)15(19)9-4-8(21-3)5-10(17)12(9)16(11)20/h4-7,14,17-18H,1-3H3/t6-,7-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9094 kcal/mol

Physical Properties
Molecular Weight: 304.298 g/mol	logS: -3.10033	SlogP: 1.2445	Reactive groups: 1

Topological Properties
Globularity: 0.0873842	Sterimol/B1: 1.969	Sterimol/B2: 3.67908	Sterimol/B3: 5.23268
Sterimol/B4: 5.39925	Sterimol/L: 14.4596

Surface and Volume Properties
Accessible surface: 496.069	Positive charged surface: 342.804	Negative charged surface: 153.265	Volume: 268.625
Hydrophobic surface: 298.423	Hydrophilic surface: 197.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.