MMsINC Database Search


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MMsINC code: MMs03537156

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1C2=C(C(=CC1=O)CO)C(=O)c1c(oc3CCCCc13)C2=O

InChI:

InChI=1/C16H12O6/c17-6-7-5-10(18)22-15-11(7)13(19)12-8-3-1-2-4-9(8)21-16(12)14(15)20/h5,17H,1-4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8943 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -4.75497	SlogP: 1.26694	Reactive groups: 1

Topological Properties
Globularity: 0.0230288	Sterimol/B1: 2.95046	Sterimol/B2: 2.95748	Sterimol/B3: 4.94841
Sterimol/B4: 5.0847	Sterimol/L: 14.3315

Surface and Volume Properties
Accessible surface: 476.41	Positive charged surface: 305.486	Negative charged surface: 170.923	Volume: 253.125
Hydrophobic surface: 282.088	Hydrophilic surface: 194.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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.