MMsINC Database Search


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MMsINC code: MMs00447017

Type: Neutral
Formula: C₁₅H₁₈O₆

SMILES:

O1c2cc(OCC(O)C(O)(C)C)c(OC)cc2C=CC1=O

InChI:

InChI=1/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.356 kcal/mol

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

Topological Properties
Globularity: 0.0467731	Sterimol/B1: 2.42467	Sterimol/B2: 4.48374	Sterimol/B3: 4.64411
Sterimol/B4: 7.5666	Sterimol/L: 15.0975

Surface and Volume Properties
Accessible surface: 523.485	Positive charged surface: 343.266	Negative charged surface: 180.219	Volume: 271.75
Hydrophobic surface: 334.092	Hydrophilic surface: 189.393

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.