MMsINC Database Search


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MMsINC code: MMs00227366

Type: Neutral
Formula: C₁₉H₁₄O

SMILES:

O=C(c1c2c3c(CCc3ccc2)cc1)c1ccccc1

InChI:

InChI=1/C19H14O/c20-19(15-5-2-1-3-6-15)17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-8,11-12H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7088 kcal/mol

Physical Properties
Molecular Weight: 258.32 g/mol	logS: -6.18137	SlogP: 4.16934	Reactive groups: 0

Topological Properties
Globularity: 0.127118	Sterimol/B1: 3.01025	Sterimol/B2: 4.57536	Sterimol/B3: 5.22347
Sterimol/B4: 5.47496	Sterimol/L: 13.8317

Surface and Volume Properties
Accessible surface: 484.767	Positive charged surface: 265.783	Negative charged surface: 211.745	Volume: 261.875
Hydrophobic surface: 452.373	Hydrophilic surface: 32.394

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.