MMsINC Database Search


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MMsINC code: MMs01743753

Type: Neutral
Formula: C₁₆H₁₂O₇

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(OC)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.954 kcal/mol

Physical Properties
Molecular Weight: 316.265 g/mol	logS: -3.1871	SlogP: 2.3139	Reactive groups: 1

Topological Properties
Globularity: 0.0681598	Sterimol/B1: 2.26275	Sterimol/B2: 2.36328	Sterimol/B3: 4.25013
Sterimol/B4: 7.21625	Sterimol/L: 14.7243

Surface and Volume Properties
Accessible surface: 515.306	Positive charged surface: 345.261	Negative charged surface: 170.045	Volume: 265.75
Hydrophobic surface: 289.973	Hydrophilic surface: 225.333

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.