MMsINC Database Search


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MMsINC code: MMs02472899

Type: Neutral
Formula: C₁₄H₁₀O₆

SMILES:

Oc1c2c(ccc1O)c(O)c1c(c2O)c(O)ccc1O

InChI:

InChI=1/C14H10O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.718 kcal/mol

Physical Properties
Molecular Weight: 274.228 g/mol	logS: -2.96894	SlogP: 2.2266	Reactive groups: 0

Topological Properties
Globularity: 0.0143499	Sterimol/B1: 2.30346	Sterimol/B2: 2.33255	Sterimol/B3: 2.78481
Sterimol/B4: 6.62761	Sterimol/L: 12.88

Surface and Volume Properties
Accessible surface: 440.932	Positive charged surface: 264.724	Negative charged surface: 154.066	Volume: 228
Hydrophobic surface: 216.504	Hydrophilic surface: 224.428

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.