MMsINC Database Search


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MMsINC code: MMs02168650

Type: Neutral
Formula: C₁₄H₁₈O₆

SMILES:

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

InChI:

InChI=1/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11+,12+,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.93 kcal/mol

Physical Properties
Molecular Weight: 282.292 g/mol	logS: -1.58306	SlogP: 0.2892	Reactive groups: 0

Topological Properties
Globularity: 0.140545	Sterimol/B1: 2.44511	Sterimol/B2: 3.77002	Sterimol/B3: 5.03003
Sterimol/B4: 5.20011	Sterimol/L: 14.4784

Surface and Volume Properties
Accessible surface: 485.5	Positive charged surface: 361.83	Negative charged surface: 123.669	Volume: 255.875
Hydrophobic surface: 387.758	Hydrophilic surface: 97.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.