MMsINC Database Search


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MMsINC code: MMs02176937

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

Oc1cccc(O)c1Cc1c(O)cccc1O

InChI:

InChI=1/C13H12O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h1-6,14-17H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6529 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -1.74001	SlogP: 2.09977	Reactive groups: 0

Topological Properties
Globularity: 0.168241	Sterimol/B1: 2.22816	Sterimol/B2: 3.95547	Sterimol/B3: 4.50182
Sterimol/B4: 4.57495	Sterimol/L: 11.6768

Surface and Volume Properties
Accessible surface: 409.097	Positive charged surface: 245.783	Negative charged surface: 163.313	Volume: 212.875
Hydrophobic surface: 294.914	Hydrophilic surface: 114.183

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.