MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01876352

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)=81.8618 kcal/mol

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

Topological Properties
Globularity: 0.104711	Sterimol/B1: 2.57385	Sterimol/B2: 2.99134	Sterimol/B3: 5.04978
Sterimol/B4: 6.2977	Sterimol/L: 14.4848

Surface and Volume Properties
Accessible surface: 499.49	Positive charged surface: 359.085	Negative charged surface: 140.405	Volume: 256.125
Hydrophobic surface: 389.239	Hydrophilic surface: 110.251

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.