MMsINC Database Search


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MMsINC code: MMs03545844

Type: Neutral
Formula: C₂₂H₁₂O

SMILES:

Oc1c2-c3c(-c4c2c2c5c1cccc5ccc2cc4)cccc3

InChI:

InChI=1/C22H12O/c23-22-17-7-3-4-12-8-9-13-10-11-16-14-5-1-2-6-15(14)21(22)20(16)19(13)18(12)17/h1-11,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.446 kcal/mol

Physical Properties
Molecular Weight: 292.337 g/mol	logS: -9.31533	SlogP: 5.937	Reactive groups: 0

Topological Properties
Globularity: 0.00196536	Sterimol/B1: 2.14328	Sterimol/B2: 2.1539	Sterimol/B3: 5.15888
Sterimol/B4: 5.58283	Sterimol/L: 14.2913

Surface and Volume Properties
Accessible surface: 490.423	Positive charged surface: 228.505	Negative charged surface: 207.833	Volume: 280.375
Hydrophobic surface: 455.055	Hydrophilic surface: 35.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.