MMsINC Database Search


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MMsINC code: MMs03091175

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

Oc1c2c(ccc1C)C(=O)c1c(ccc(O)c1O)C2=O

InChI:

InChI=1/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3219 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -2.95962	SlogP: 1.88722	Reactive groups: 0

Topological Properties
Globularity: 0.0107401	Sterimol/B1: 2.25549	Sterimol/B2: 2.51857	Sterimol/B3: 4.07852
Sterimol/B4: 4.77363	Sterimol/L: 14.1236

Surface and Volume Properties
Accessible surface: 443.696	Positive charged surface: 265.999	Negative charged surface: 177.697	Volume: 233.625
Hydrophobic surface: 263.573	Hydrophilic surface: 180.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.