MMsINC Database Search


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MMsINC code: MMs00586703

Type: Neutral
Formula: C₁₇H₁₂O₆

SMILES:

O1c2c(ccc(O)c2)C2(CC1=O)CC(Oc1c2ccc(O)c1)=O

InChI:

InChI=1/C17H12O6/c18-9-1-3-11-13(5-9)22-15(20)7-17(11)8-16(21)23-14-6-10(19)2-4-12(14)17/h1-6,18-19H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.275 kcal/mol

Physical Properties
Molecular Weight: 312.277 g/mol	logS: -3.79035	SlogP: 2.0021	Reactive groups: 0

Topological Properties
Globularity: 0.412457	Sterimol/B1: 3.3402	Sterimol/B2: 3.80059	Sterimol/B3: 5.43269
Sterimol/B4: 6.46429	Sterimol/L: 12.6728

Surface and Volume Properties
Accessible surface: 469.964	Positive charged surface: 254.046	Negative charged surface: 215.917	Volume: 260.125
Hydrophobic surface: 263.192	Hydrophilic surface: 206.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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.