MMsINC Database Search


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MMsINC code: MMs02280774

Type: Neutral
Formula: C₁₆H₁₈O₆

SMILES:

O(CCOCCCC)C1=CC(=O)c2c(C1=O)c(O)ccc2O

InChI:

InChI=1/C16H18O6/c1-2-3-6-21-7-8-22-13-9-12(19)14-10(17)4-5-11(18)15(14)16(13)20/h4-5,9,17-18H,2-3,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3082 kcal/mol

Physical Properties
Molecular Weight: 306.314 g/mol	logS: -3.19871	SlogP: 2.194	Reactive groups: 1

Topological Properties
Globularity: 0.0333882	Sterimol/B1: 2.53351	Sterimol/B2: 3.27419	Sterimol/B3: 4.32418
Sterimol/B4: 5.93556	Sterimol/L: 18.1356

Surface and Volume Properties
Accessible surface: 569.713	Positive charged surface: 398.529	Negative charged surface: 171.185	Volume: 282.75
Hydrophobic surface: 380.775	Hydrophilic surface: 188.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.