MMsINC Database Search


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MMsINC code: MMs02091493

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1cc(OCc2ccccc2)ccc1C(=O)C

InChI:

InChI=1/C16H16O3/c1-12(17)15-9-8-14(10-16(15)18-2)19-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8541 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.56581	SlogP: 3.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0561032	Sterimol/B1: 2.15106	Sterimol/B2: 3.61632	Sterimol/B3: 3.61957
Sterimol/B4: 7.53603	Sterimol/L: 15.9935

Surface and Volume Properties
Accessible surface: 515.739	Positive charged surface: 326.086	Negative charged surface: 189.653	Volume: 257.875
Hydrophobic surface: 466.783	Hydrophilic surface: 48.956

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.