MMsINC Database Search


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MMsINC code: MMs02596384

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(CC(OCCOC)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H18O4/c1-19-11-12-20-17(18)13-21-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6266 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.41245	SlogP: 2.922	Reactive groups: 1

Topological Properties
Globularity: 0.0095762	Sterimol/B1: 2.3634	Sterimol/B2: 2.64372	Sterimol/B3: 3.43883
Sterimol/B4: 6.39437	Sterimol/L: 19.8721

Surface and Volume Properties
Accessible surface: 577.492	Positive charged surface: 370.555	Negative charged surface: 195.096	Volume: 283.5
Hydrophobic surface: 518.95	Hydrophilic surface: 58.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.