MMsINC Database Search


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MMsINC code: MMs03546442

Type: Neutral
Formula: C₁₂H₈O₄

SMILES:

O1c2c(Oc3c1cccc3)ccc(O)c2O

InChI:

InChI=1/C12H8O4/c13-7-5-6-10-12(11(7)14)16-9-4-2-1-3-8(9)15-10/h1-6,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5929 kcal/mol

Physical Properties
Molecular Weight: 216.192 g/mol	logS: -3.40438	SlogP: 2.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0048913	Sterimol/B1: 2.10928	Sterimol/B2: 2.36227	Sterimol/B3: 3.83992
Sterimol/B4: 4.60605	Sterimol/L: 12.7436

Surface and Volume Properties
Accessible surface: 406.7	Positive charged surface: 236.801	Negative charged surface: 169.899	Volume: 188.125
Hydrophobic surface: 310.833	Hydrophilic surface: 95.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.