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MMsINC code: MMs02791723

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

OC(=O)Cc1cc(ccc1)-c1ccccc1CCO

InChI:

InChI=1/C16H16O3/c17-9-8-13-5-1-2-7-15(13)14-6-3-4-12(10-14)11-16(18)19/h1-7,10,17H,8-9,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0628 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.67462	SlogP: 2.51544	Reactive groups: 0

Topological Properties
Globularity: 0.150763	Sterimol/B1: 3.262	Sterimol/B2: 3.34771	Sterimol/B3: 4.27866
Sterimol/B4: 7.32608	Sterimol/L: 13.2772

Surface and Volume Properties
Accessible surface: 489.004	Positive charged surface: 307.094	Negative charged surface: 179.66	Volume: 255.375
Hydrophobic surface: 341.624	Hydrophilic surface: 147.38

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02791724
PUBCHEM-ZINC01257534