MMsINC Database Search


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MMsINC code: MMs00024801

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0908 kcal/mol

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

Topological Properties
Globularity: 0.105545	Sterimol/B1: 2.57406	Sterimol/B2: 2.92905	Sterimol/B3: 5.06277
Sterimol/B4: 6.36053	Sterimol/L: 14.3671

Surface and Volume Properties
Accessible surface: 495.809	Positive charged surface: 356.818	Negative charged surface: 138.992	Volume: 256.625
Hydrophobic surface: 385.353	Hydrophilic surface: 110.456

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.