MMsINC Database Search


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MMsINC code: MMs00113098

Type: Neutral
Formula: C₁₈H₁₂O₅

SMILES:

o1cccc1C(Oc1ccccc1C(Oc1ccccc1)=O)=O

InChI:

InChI=1/C18H12O5/c19-17(22-13-7-2-1-3-8-13)14-9-4-5-10-15(14)23-18(20)16-11-6-12-21-16/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8852 kcal/mol

Physical Properties
Molecular Weight: 308.289 g/mol	logS: -5.36457	SlogP: 3.718	Reactive groups: 0

Topological Properties
Globularity: 0.119163	Sterimol/B1: 3.58198	Sterimol/B2: 3.8064	Sterimol/B3: 4.85444
Sterimol/B4: 8.34482	Sterimol/L: 12.5461

Surface and Volume Properties
Accessible surface: 559.856	Positive charged surface: 275.114	Negative charged surface: 284.742	Volume: 281.875
Hydrophobic surface: 500.566	Hydrophilic surface: 59.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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.