MMsINC Database Search


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MMsINC code: MMs00010607

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

O=C1C(C)=C(C(=C1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16O/c1-13-17(15-9-5-3-6-10-15)18(14(2)19(13)20)16-11-7-4-8-12-16/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5937 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -4.67125	SlogP: 4.5165	Reactive groups: 1

Topological Properties
Globularity: 0.179618	Sterimol/B1: 3.3921	Sterimol/B2: 3.3991	Sterimol/B3: 3.81698
Sterimol/B4: 7.54228	Sterimol/L: 10.9735

Surface and Volume Properties
Accessible surface: 496.607	Positive charged surface: 289.547	Negative charged surface: 207.06	Volume: 275.75
Hydrophobic surface: 453.471	Hydrophilic surface: 43.136

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.