MMsINC Database Search


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MMsINC code: MMs02406345

Type: Neutral
Formula: C₁₉H₁₄O

SMILES:

O=C(\C=C/c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C19H14O/c20-19(17-8-2-1-3-9-17)14-13-16-11-6-10-15-7-4-5-12-18(15)16/h1-14H/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.291 kcal/mol

Physical Properties
Molecular Weight: 258.32 g/mol	logS: -5.84139	SlogP: 4.7359	Reactive groups: 1

Topological Properties
Globularity: 0.0609068	Sterimol/B1: 2.55665	Sterimol/B2: 3.97074	Sterimol/B3: 4.28415
Sterimol/B4: 4.31982	Sterimol/L: 15.6748

Surface and Volume Properties
Accessible surface: 491.767	Positive charged surface: 250.169	Negative charged surface: 232.076	Volume: 265.5
Hydrophobic surface: 478.046	Hydrophilic surface: 13.721

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.