MMsINC Database Search


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MMsINC code: MMs02878114

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

O=C/1c2c(CC\C\1=C/C=C/c1ccccc1)cccc2

InChI:

InChI=1/C19H16O/c20-19-17(11-6-9-15-7-2-1-3-8-15)14-13-16-10-4-5-12-18(16)19/h1-12H,13-14H2/b9-6+,17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.52 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -5.48506	SlogP: 4.45527	Reactive groups: 1

Topological Properties
Globularity: 0.0129331	Sterimol/B1: 2.47563	Sterimol/B2: 3.1765	Sterimol/B3: 3.40065
Sterimol/B4: 5.31112	Sterimol/L: 16.9497

Surface and Volume Properties
Accessible surface: 519.467	Positive charged surface: 273.633	Negative charged surface: 245.834	Volume: 272.625
Hydrophobic surface: 483.163	Hydrophilic surface: 36.304

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.