MMsINC Database Search


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MMsINC code: MMs02741710

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

Oc1cc(O)cc(O)c1C(=O)c1cc(O)ccc1

InChI:

InChI=1/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2167 kcal/mol

Physical Properties
Molecular Weight: 246.218 g/mol	logS: -2.00989	SlogP: 1.74	Reactive groups: 0

Topological Properties
Globularity: 0.1344	Sterimol/B1: 2.33095	Sterimol/B2: 2.34427	Sterimol/B3: 5.1595
Sterimol/B4: 5.56676	Sterimol/L: 13.7512

Surface and Volume Properties
Accessible surface: 442.995	Positive charged surface: 250.446	Negative charged surface: 192.549	Volume: 215.375
Hydrophobic surface: 226.685	Hydrophilic surface: 216.31

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.