MMsINC Database Search


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MMsINC code: MMs02900734

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccc(cc1)C)c1c(cccc1OC)C=O

InChI:

InChI=1/C16H16O3/c1-12-6-8-13(9-7-12)11-19-16-14(10-17)4-3-5-15(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)=78.5133 kcal/mol

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

Topological Properties
Globularity: 0.0231867	Sterimol/B1: 2.08962	Sterimol/B2: 3.30545	Sterimol/B3: 5.117
Sterimol/B4: 6.09933	Sterimol/L: 15.0844

Surface and Volume Properties
Accessible surface: 503.831	Positive charged surface: 318.985	Negative charged surface: 184.846	Volume: 258.875
Hydrophobic surface: 430.833	Hydrophilic surface: 72.998

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.