MMsINC Database Search


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MMsINC code: MMs03090180

Type: Neutral
Formula: C₁₅H₁₂O₇

SMILES:

O1c2c(C(=O)CC1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2

InChI:

InChI=1/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8829 kcal/mol

Physical Properties
Molecular Weight: 304.254 g/mol	logS: -1.72908	SlogP: 2.0166	Reactive groups: 0

Topological Properties
Globularity: 0.0631367	Sterimol/B1: 2.39424	Sterimol/B2: 3.75284	Sterimol/B3: 4.37362
Sterimol/B4: 5.30348	Sterimol/L: 14.7261

Surface and Volume Properties
Accessible surface: 504.574	Positive charged surface: 314.834	Negative charged surface: 189.74	Volume: 252.25
Hydrophobic surface: 225.42	Hydrophilic surface: 279.154

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.