MMsINC Database Search


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MMsINC code: MMs00758988

Type: Neutral
Formula: C₁₃H₁₈O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc(ccc1)C

InChI:

InChI=1/C13H18O6/c1-7-3-2-4-8(5-7)18-13-12(17)11(16)10(15)9(6-14)19-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7622 kcal/mol

Physical Properties
Molecular Weight: 270.281 g/mol	logS: -1.27123	SlogP: -0.82628	Reactive groups: 0

Topological Properties
Globularity: 0.158517	Sterimol/B1: 2.31531	Sterimol/B2: 3.9493	Sterimol/B3: 5.1322
Sterimol/B4: 6.25688	Sterimol/L: 13.2831

Surface and Volume Properties
Accessible surface: 486.486	Positive charged surface: 345.786	Negative charged surface: 140.7	Volume: 246.25
Hydrophobic surface: 312.837	Hydrophilic surface: 173.649

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.