MMsINC Database Search


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MMsINC code: MMs00745759

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(CCOc1cc(ccc1)C=O)c1ccccc1OCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1505 kcal/mol

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

Topological Properties
Globularity: 0.0716289	Sterimol/B1: 2.32216	Sterimol/B2: 2.8095	Sterimol/B3: 4.84052
Sterimol/B4: 8.4871	Sterimol/L: 16.101

Surface and Volume Properties
Accessible surface: 567.814	Positive charged surface: 372.022	Negative charged surface: 195.792	Volume: 282.375
Hydrophobic surface: 466.825	Hydrophilic surface: 100.989

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.