MMsINC Database Search


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MMsINC code: MMs02742035

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1CC(c2ccc(O)cc2O)C(=O)c2c1cc(O)cc2O

InChI:

InChI=1/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4709 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -2.14514	SlogP: 1.8679	Reactive groups: 0

Topological Properties
Globularity: 0.20562	Sterimol/B1: 2.67073	Sterimol/B2: 4.21827	Sterimol/B3: 4.30057
Sterimol/B4: 6.17623	Sterimol/L: 12.7978

Surface and Volume Properties
Accessible surface: 471.979	Positive charged surface: 294.028	Negative charged surface: 177.951	Volume: 245.625
Hydrophobic surface: 246.961	Hydrophilic surface: 225.018

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.