MMsINC Database Search


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MMsINC code: MMs00712294

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1C)c1c(cccc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3993 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.73357	SlogP: 3.66152	Reactive groups: 1

Topological Properties
Globularity: 0.162599	Sterimol/B1: 1.99833	Sterimol/B2: 5.38299	Sterimol/B3: 5.82341
Sterimol/B4: 6.76087	Sterimol/L: 13.907

Surface and Volume Properties
Accessible surface: 501.136	Positive charged surface: 318.052	Negative charged surface: 183.084	Volume: 260.125
Hydrophobic surface: 436.691	Hydrophilic surface: 64.445

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.