MMsINC Database Search


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MMsINC code: MMs00448245

Type: Neutral
Formula: C₁₅H₁₈O₆

SMILES:

O1c2c(cc(OC)cc2OCC(O)C(O)(C)C)C=CC1=O

InChI:

InChI=1/C15H18O6/c1-15(2,18)12(16)8-20-11-7-10(19-3)6-9-4-5-13(17)21-14(9)11/h4-7,12,16,18H,8H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.767 kcal/mol

Physical Properties
Molecular Weight: 294.303 g/mol	logS: -3.1211	SlogP: 1.138	Reactive groups: 0

Topological Properties
Globularity: 0.0465502	Sterimol/B1: 3.12093	Sterimol/B2: 3.49372	Sterimol/B3: 4.5153
Sterimol/B4: 7.75679	Sterimol/L: 14.5822

Surface and Volume Properties
Accessible surface: 525.285	Positive charged surface: 340.617	Negative charged surface: 184.668	Volume: 269.5
Hydrophobic surface: 335.526	Hydrophilic surface: 189.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.