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MMsINC code: MMs00718068

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(CCOc1ccc(cc1)C=O)c1cc(ccc1)C

InChI:

InChI=1/C16H16O3/c1-13-3-2-4-16(11-13)19-10-9-18-15-7-5-14(12-17)6-8-15/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8007 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.76001	SlogP: 3.26532	Reactive groups: 1

Topological Properties
Globularity: 0.0367768	Sterimol/B1: 2.17184	Sterimol/B2: 2.37849	Sterimol/B3: 3.88379
Sterimol/B4: 5.88609	Sterimol/L: 17.3329

Surface and Volume Properties
Accessible surface: 524.866	Positive charged surface: 325.174	Negative charged surface: 199.693	Volume: 260.25
Hydrophobic surface: 452.788	Hydrophilic surface: 72.078

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.