MMsINC Database Search


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MMsINC code: MMs00002931

Type: Neutral
Formula: C₁₃H₁₀O₅

SMILES:

Oc1cc(O)ccc1C(=O)c1ccc(O)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6773 kcal/mol

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

Topological Properties
Globularity: 0.129813	Sterimol/B1: 2.58726	Sterimol/B2: 4.1473	Sterimol/B3: 4.33354
Sterimol/B4: 5.17967	Sterimol/L: 13.2071

Surface and Volume Properties
Accessible surface: 446.421	Positive charged surface: 260.547	Negative charged surface: 185.874	Volume: 215.25
Hydrophobic surface: 231.705	Hydrophilic surface: 214.716

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.