MMsINC Database Search


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MMsINC code: MMs03537762

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1c2c(C(=O)CC1c1c(O)cccc1O)c(O)cc(O)c2

InChI:

InChI=1/C15H12O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-5,13,16-19H,6H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1832 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -2.09103	SlogP: 2.311	Reactive groups: 0

Topological Properties
Globularity: 0.112901	Sterimol/B1: 3.39464	Sterimol/B2: 3.66285	Sterimol/B3: 4.27224
Sterimol/B4: 5.29036	Sterimol/L: 14.1373

Surface and Volume Properties
Accessible surface: 479.273	Positive charged surface: 287.967	Negative charged surface: 191.306	Volume: 246.25
Hydrophobic surface: 271.144	Hydrophilic surface: 208.129

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.