MMsINC Database Search


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MMsINC code: MMs03322636

Type: Neutral
Formula: C₁₅H₁₈O₅

SMILES:

O(Cc1ccccc1)C1C(O)CC(=CC1O)C(OC)=O

InChI:

InChI=1/C15H18O5/c1-19-15(18)11-7-12(16)14(13(17)8-11)20-9-10-5-3-2-4-6-10/h2-7,12-14,16-17H,8-9H2,1H3/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.838 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -2.05034	SlogP: 1.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0337951	Sterimol/B1: 3.1094	Sterimol/B2: 3.31316	Sterimol/B3: 4.09741
Sterimol/B4: 4.83148	Sterimol/L: 17.3237

Surface and Volume Properties
Accessible surface: 529.145	Positive charged surface: 366.346	Negative charged surface: 162.799	Volume: 263.5
Hydrophobic surface: 387.901	Hydrophilic surface: 141.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.