MMsINC Database Search


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MMsINC code: MMs02460642

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O(C)c1cc2c(c(O)c1O)C(=O)c1c(cc(cc1O)C)C2=O

InChI:

InChI=1/C16H12O6/c1-6-3-7-11(9(17)4-6)15(20)12-8(13(7)18)5-10(22-2)14(19)16(12)21/h3-5,17,19,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.215 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.32345	SlogP: 1.89582	Reactive groups: 0

Topological Properties
Globularity: 0.0177129	Sterimol/B1: 2.19167	Sterimol/B2: 2.5811	Sterimol/B3: 2.80296
Sterimol/B4: 6.52503	Sterimol/L: 14.5159

Surface and Volume Properties
Accessible surface: 493.213	Positive charged surface: 327.339	Negative charged surface: 165.874	Volume: 257.75
Hydrophobic surface: 292.515	Hydrophilic surface: 200.698

Pharmacophoric Properties
Hydrogen bond donors: 3	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.