MMsINC Database Search


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MMsINC code: MMs02232504

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

OC1(CC2=C(CC1O)C(=O)c1c(C2=O)c(O)ccc1O)C

InChI:

InChI=1/C15H14O6/c1-15(21)5-7-6(4-10(15)18)13(19)11-8(16)2-3-9(17)12(11)14(7)20/h2-3,10,16-18,21H,4-5H2,1H3/t10-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9395 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -1.77945	SlogP: 0.6791	Reactive groups: 1

Topological Properties
Globularity: 0.0490157	Sterimol/B1: 2.95967	Sterimol/B2: 3.5592	Sterimol/B3: 3.58924
Sterimol/B4: 5.48613	Sterimol/L: 13.61

Surface and Volume Properties
Accessible surface: 467.132	Positive charged surface: 308.441	Negative charged surface: 158.691	Volume: 249.25
Hydrophobic surface: 226.617	Hydrophilic surface: 240.515

Pharmacophoric Properties
Hydrogen bond donors: 4	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.