MMsINC Database Search


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MMsINC code: MMs03207881

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

O1c2c(cccc2\C=C\C)C(=O)C(C)=C1c1ccccc1

InChI:

InChI=1/C19H16O2/c1-3-8-14-11-7-12-16-17(20)13(2)18(21-19(14)16)15-9-5-4-6-10-15/h3-12H,1-2H3/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0314 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.67908	SlogP: 4.726	Reactive groups: 1

Topological Properties
Globularity: 0.0455134	Sterimol/B1: 1.969	Sterimol/B2: 2.89209	Sterimol/B3: 3.38138
Sterimol/B4: 8.85489	Sterimol/L: 13.3594

Surface and Volume Properties
Accessible surface: 521.68	Positive charged surface: 289.669	Negative charged surface: 232.011	Volume: 282.25
Hydrophobic surface: 469.369	Hydrophilic surface: 52.311

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.