MMsINC Database Search


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MMsINC code: MMs02464064

Type: Neutral
Formula: C₁₅H₁₀O₆

SMILES:

Oc1c2c(C(=O)c3c(cc(O)cc3O)C2=O)c(O)cc1C

InChI:

InChI=1/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0838 kcal/mol

Physical Properties
Molecular Weight: 286.239 g/mol	logS: -2.59767	SlogP: 1.59282	Reactive groups: 0

Topological Properties
Globularity: 0.0127934	Sterimol/B1: 2.296	Sterimol/B2: 2.51104	Sterimol/B3: 3.5062
Sterimol/B4: 5.66311	Sterimol/L: 13.7712

Surface and Volume Properties
Accessible surface: 462.774	Positive charged surface: 287.686	Negative charged surface: 175.088	Volume: 240.125
Hydrophobic surface: 234.287	Hydrophilic surface: 228.487

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.