MMsINC Database Search


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MMsINC code: MMs02198359

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

o1c(ccc1C(OC)=O)C1=COc2c(C1=O)c(cc(O)c2)C

InChI:

InChI=1/C16H12O6/c1-8-5-9(17)6-13-14(8)15(18)10(7-21-13)11-3-4-12(22-11)16(19)20-2/h3-7,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7802 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -4.65747	SlogP: 2.69642	Reactive groups: 1

Topological Properties
Globularity: 0.0455354	Sterimol/B1: 2.08103	Sterimol/B2: 2.18263	Sterimol/B3: 3.9428
Sterimol/B4: 7.0199	Sterimol/L: 16.194

Surface and Volume Properties
Accessible surface: 528.259	Positive charged surface: 322.858	Negative charged surface: 205.401	Volume: 264.75
Hydrophobic surface: 396.379	Hydrophilic surface: 131.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.