MMsINC Database Search


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MMsINC code: MMs03539524

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1CC(C(=O)c2cc(O)c(O)cc12)c1ccc(O)cc1

InChI:

InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-6,11,16-18H,7H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7292 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.50709	SlogP: 2.1623	Reactive groups: 0

Topological Properties
Globularity: 0.179764	Sterimol/B1: 3.56572	Sterimol/B2: 3.87273	Sterimol/B3: 4.3406
Sterimol/B4: 5.27337	Sterimol/L: 12.7716

Surface and Volume Properties
Accessible surface: 466.453	Positive charged surface: 282.597	Negative charged surface: 183.856	Volume: 236.75
Hydrophobic surface: 276.147	Hydrophilic surface: 190.306

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