MMsINC Database Search


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MMsINC code: MMs00758987

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)=91.8864 kcal/mol

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

Topological Properties
Globularity: 0.081757	Sterimol/B1: 2.5733	Sterimol/B2: 3.98684	Sterimol/B3: 4.12978
Sterimol/B4: 6.14317	Sterimol/L: 13.4399

Surface and Volume Properties
Accessible surface: 491.548	Positive charged surface: 341.394	Negative charged surface: 150.154	Volume: 245.625
Hydrophobic surface: 316.563	Hydrophilic surface: 174.985

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.