MMsINC Database Search


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MMsINC code: MMs02215278

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

Oc1cc(O)ccc1-c1ccc(O)cc1O

InChI:

InChI=1/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6594 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.36346	SlogP: 2.176	Reactive groups: 0

Topological Properties
Globularity: 0.115825	Sterimol/B1: 2.27778	Sterimol/B2: 2.95739	Sterimol/B3: 4.10159
Sterimol/B4: 4.81457	Sterimol/L: 13.3016

Surface and Volume Properties
Accessible surface: 415.09	Positive charged surface: 255.896	Negative charged surface: 158.064	Volume: 197
Hydrophobic surface: 232.8	Hydrophilic surface: 182.29

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