MMsINC Database Search


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MMsINC code: MMs03483094

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O(C)c1c2c(cc(O)c1)C(=O)c1c(C2=O)c(O)cc(c1)CO

InChI:

InChI=1/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0218 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -2.9825	SlogP: 1.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0240117	Sterimol/B1: 2.781	Sterimol/B2: 2.89447	Sterimol/B3: 2.91734
Sterimol/B4: 6.80219	Sterimol/L: 14.2815

Surface and Volume Properties
Accessible surface: 494.013	Positive charged surface: 337.941	Negative charged surface: 156.072	Volume: 258.875
Hydrophobic surface: 273.891	Hydrophilic surface: 220.122

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.