MMsINC Database Search


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MMsINC code: MMs02424045

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.855 kcal/mol

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

Topological Properties
Globularity: 0.0561476	Sterimol/B1: 2.19989	Sterimol/B2: 2.32975	Sterimol/B3: 3.82866
Sterimol/B4: 7.20427	Sterimol/L: 13.4826

Surface and Volume Properties
Accessible surface: 467.285	Positive charged surface: 270.511	Negative charged surface: 196.774	Volume: 254.25
Hydrophobic surface: 267.545	Hydrophilic surface: 199.74

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.