MMsINC Database Search


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MMsINC code: MMs00389689

Type: Neutral
Formula: C₁₉H₁₂O₃

SMILES:

o1cccc1\C=C\C(=O)c1cc2c3c(oc2cc1)cccc3

InChI:

InChI=1/C19H12O3/c20-17(9-8-14-4-3-11-21-14)13-7-10-19-16(12-13)15-5-1-2-6-18(15)22-19/h1-12H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9629 kcal/mol

Physical Properties
Molecular Weight: 288.302 g/mol	logS: -7.00709	SlogP: 5.0751	Reactive groups: 1

Topological Properties
Globularity: 7.00122e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09935	Sterimol/B3: 2.49344
Sterimol/B4: 6.00188	Sterimol/L: 18.8186

Surface and Volume Properties
Accessible surface: 535.34	Positive charged surface: 248.938	Negative charged surface: 275.545	Volume: 275
Hydrophobic surface: 481.836	Hydrophilic surface: 53.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.