MMsINC Database Search


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MMsINC code: MMs00746313

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(CCOc1ccccc1OCC)c1ccccc1C=O

InChI:

InChI=1/C17H18O4/c1-2-19-16-9-5-6-10-17(16)21-12-11-20-15-8-4-3-7-14(15)13-18/h3-10,13H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4361 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.66368	SlogP: 3.3556	Reactive groups: 1

Topological Properties
Globularity: 0.0900447	Sterimol/B1: 2.28606	Sterimol/B2: 2.74219	Sterimol/B3: 5.55723
Sterimol/B4: 8.60767	Sterimol/L: 15.6309

Surface and Volume Properties
Accessible surface: 565.691	Positive charged surface: 372.169	Negative charged surface: 193.522	Volume: 283.5
Hydrophobic surface: 470.923	Hydrophilic surface: 94.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.