MMsINC Database Search


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MMsINC code: MMs03760791

Type: Neutral
Formula: C₁₆H₁₄O₇

SMILES:

O1c2c(C(=O)C(O)C1c1cc(O)c(OC)cc1)c(O)cc(O)c2

InChI:

InChI=1/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.849 kcal/mol

Physical Properties
Molecular Weight: 318.281 g/mol	logS: -2.4189	SlogP: 1.5848	Reactive groups: 0

Topological Properties
Globularity: 0.0682511	Sterimol/B1: 2.48216	Sterimol/B2: 3.31376	Sterimol/B3: 4.54276
Sterimol/B4: 6.1169	Sterimol/L: 15.936

Surface and Volume Properties
Accessible surface: 534.562	Positive charged surface: 362.737	Negative charged surface: 171.826	Volume: 271.75
Hydrophobic surface: 308.455	Hydrophilic surface: 226.107

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.