MMsINC Database Search


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MMsINC code: MMs00731656

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C\C=C\c1ccccc1)c1c(cccc1OC)C=O

InChI:

InChI=1/C17H16O3/c1-19-16-11-5-10-15(13-18)17(16)20-12-6-9-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8917 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.76547	SlogP: 3.5999	Reactive groups: 1

Topological Properties
Globularity: 0.0365999	Sterimol/B1: 2.30656	Sterimol/B2: 2.52826	Sterimol/B3: 3.62067
Sterimol/B4: 8.80639	Sterimol/L: 16.4024

Surface and Volume Properties
Accessible surface: 533.907	Positive charged surface: 329.204	Negative charged surface: 204.703	Volume: 273.25
Hydrophobic surface: 448.218	Hydrophilic surface: 85.689

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.