MMsINC Database Search


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MMsINC code: MMs03275283

Type: Neutral
Formula: C₁₁H₈O₆

SMILES:

Oc1c(O)c(O)c2c(C(=O)C(=CC2=O)C)c1O

InChI:

InChI=1/C11H8O6/c1-3-2-4(12)5-6(7(3)13)9(15)11(17)10(16)8(5)14/h2,14-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7441 kcal/mol

Physical Properties
Molecular Weight: 236.179 g/mol	logS: -1.21851	SlogP: 0.8343	Reactive groups: 1

Topological Properties
Globularity: 0.0271149	Sterimol/B1: 2.42915	Sterimol/B2: 2.76229	Sterimol/B3: 4.08429
Sterimol/B4: 5.13736	Sterimol/L: 11.7406

Surface and Volume Properties
Accessible surface: 394.75	Positive charged surface: 239.108	Negative charged surface: 155.642	Volume: 190.125
Hydrophobic surface: 156.852	Hydrophilic surface: 237.898

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