MMsINC Database Search


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MMsINC code: MMs00005481

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1c2c(C(=O)CC1c1ccc(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8452 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.45298	SlogP: 2.6054	Reactive groups: 0

Topological Properties
Globularity: 0.0593358	Sterimol/B1: 2.241	Sterimol/B2: 4.08764	Sterimol/B3: 4.19428
Sterimol/B4: 5.017	Sterimol/L: 14.7176

Surface and Volume Properties
Accessible surface: 476.117	Positive charged surface: 286.515	Negative charged surface: 189.602	Volume: 242
Hydrophobic surface: 291.542	Hydrophilic surface: 184.575

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.