MMsINC Database Search


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MMsINC code: MMs02807463

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-3-19-15-11-10-14(12-16(15)20-4-2)17(18)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8301 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.21287	SlogP: 3.715	Reactive groups: 0

Topological Properties
Globularity: 0.0385431	Sterimol/B1: 2.57066	Sterimol/B2: 2.95917	Sterimol/B3: 3.01644
Sterimol/B4: 9.29929	Sterimol/L: 14.6831

Surface and Volume Properties
Accessible surface: 539.706	Positive charged surface: 346.811	Negative charged surface: 192.895	Volume: 273.25
Hydrophobic surface: 447.293	Hydrophilic surface: 92.413

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.