MMsINC Database Search


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MMsINC code: MMs01746631

Type: Neutral
Formula: C₁₄H₂₀O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cccc(C)c1C

InChI:

InChI=1/C14H20O6/c1-7-4-3-5-9(8(7)2)19-14-13(18)12(17)11(16)10(6-15)20-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.107 kcal/mol

Physical Properties
Molecular Weight: 284.308 g/mol	logS: -1.4317	SlogP: -0.51786	Reactive groups: 0

Topological Properties
Globularity: 0.0801771	Sterimol/B1: 3.14493	Sterimol/B2: 3.62226	Sterimol/B3: 4.64735
Sterimol/B4: 5.44467	Sterimol/L: 14.2001

Surface and Volume Properties
Accessible surface: 508.645	Positive charged surface: 352.399	Negative charged surface: 156.246	Volume: 263.375
Hydrophobic surface: 336.437	Hydrophilic surface: 172.208

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.