MMsINC Database Search


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MMsINC code: MMs02091619

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(O)=C1c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.114 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.54905	SlogP: 2.6083	Reactive groups: 1

Topological Properties
Globularity: 0.0651158	Sterimol/B1: 2.30658	Sterimol/B2: 2.38232	Sterimol/B3: 4.19851
Sterimol/B4: 7.47831	Sterimol/L: 14.8026

Surface and Volume Properties
Accessible surface: 513.842	Positive charged surface: 332.672	Negative charged surface: 181.17	Volume: 259.375
Hydrophobic surface: 325.405	Hydrophilic surface: 188.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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.