MMsINC Database Search


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MMsINC code: MMs02424042

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1C2CC(OC2C2=C(C1C)C(=O)c1c(cccc1O)C2=O)=O

InChI:

InChI=1/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.442 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.36421	SlogP: 1.1706	Reactive groups: 1

Topological Properties
Globularity: 0.0481627	Sterimol/B1: 2.25478	Sterimol/B2: 2.50711	Sterimol/B3: 3.7415
Sterimol/B4: 7.7914	Sterimol/L: 13.4235

Surface and Volume Properties
Accessible surface: 470.073	Positive charged surface: 277.574	Negative charged surface: 192.499	Volume: 253.5
Hydrophobic surface: 273.797	Hydrophilic surface: 196.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.