MMsINC Database Search


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MMsINC code: MMs02501833

Type: Neutral
Formula: C₁₅H₁₀O₆

SMILES:

Oc1c2c(cc(c1)CO)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

InChI=1/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4324 kcal/mol

Physical Properties
Molecular Weight: 286.239 g/mol	logS: -2.57017	SlogP: 1.3375	Reactive groups: 0

Topological Properties
Globularity: 0.0266091	Sterimol/B1: 2.25382	Sterimol/B2: 3.2577	Sterimol/B3: 3.39241
Sterimol/B4: 5.89654	Sterimol/L: 14.0026

Surface and Volume Properties
Accessible surface: 469.496	Positive charged surface: 293.532	Negative charged surface: 175.964	Volume: 241.25
Hydrophobic surface: 208.134	Hydrophilic surface: 261.362

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.