MMsINC Database Search


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MMsINC code: MMs02430320

Type: Neutral
Formula: C₁₆H₂₀O₇

SMILES:

O1C2C(OC(OC2)c2ccccc2)C(OC(=O)C)C(O)C1OC

InChI:

InChI=1/C16H20O7/c1-9(17)21-14-12(18)16(19-2)22-11-8-20-15(23-13(11)14)10-6-4-3-5-7-10/h3-7,11-16,18H,8H2,1-2H3/t11-,12+,13-,14+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2295 kcal/mol

Physical Properties
Molecular Weight: 324.329 g/mol	logS: -2.20113	SlogP: 0.86	Reactive groups: 0

Topological Properties
Globularity: 0.211296	Sterimol/B1: 2.36168	Sterimol/B2: 3.00606	Sterimol/B3: 6.03952
Sterimol/B4: 6.93283	Sterimol/L: 13.6263

Surface and Volume Properties
Accessible surface: 534.051	Positive charged surface: 371.649	Negative charged surface: 162.402	Volume: 292.75
Hydrophobic surface: 421.882	Hydrophilic surface: 112.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.