MMsINC Database Search


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MMsINC code: MMs00621686

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccccc1C=O

InChI:

InChI=1/C18H14O2/c19-12-15-7-2-4-11-18(15)20-13-16-9-5-8-14-6-1-3-10-17(14)16/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4188 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.08715	SlogP: 4.4977	Reactive groups: 1

Topological Properties
Globularity: 0.0036708	Sterimol/B1: 2.37355	Sterimol/B2: 2.37655	Sterimol/B3: 3.32509
Sterimol/B4: 6.56628	Sterimol/L: 14.7852

Surface and Volume Properties
Accessible surface: 495.761	Positive charged surface: 255.106	Negative charged surface: 229.584	Volume: 264
Hydrophobic surface: 431.849	Hydrophilic surface: 63.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.