MMsINC Database Search


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MMsINC code: MMs02381206

Type: Neutral
Formula: C₁₄H₁₀O₉

SMILES:

O(C(=O)c1cc(O)c(O)c(O)c1)c1cc(cc(O)c1O)C(O)=O

InChI:

InChI=1/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5313 kcal/mol

Physical Properties
Molecular Weight: 322.225 g/mol	logS: -1.65859	SlogP: 1.132	Reactive groups: 0

Topological Properties
Globularity: 0.0963349	Sterimol/B1: 2.69162	Sterimol/B2: 4.65677	Sterimol/B3: 4.76396
Sterimol/B4: 5.59644	Sterimol/L: 15.5259

Surface and Volume Properties
Accessible surface: 526.155	Positive charged surface: 312.722	Negative charged surface: 213.433	Volume: 256
Hydrophobic surface: 166.597	Hydrophilic surface: 359.558

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02381207
NCID-ZINC03869510