MMsINC Database Search


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MMsINC code: MMs00004213

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

O1c2c(CC(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8961 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.73669	SlogP: 1.64157	Reactive groups: 0

Topological Properties
Globularity: 0.0839459	Sterimol/B1: 3.0287	Sterimol/B2: 3.39848	Sterimol/B3: 4.14454
Sterimol/B4: 4.90856	Sterimol/L: 14.6308

Surface and Volume Properties
Accessible surface: 496.829	Positive charged surface: 324.404	Negative charged surface: 172.424	Volume: 251.5
Hydrophobic surface: 265.282	Hydrophilic surface: 231.547

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.