MMsINC Database Search


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MMsINC code: MMs00668769

Type: Neutral
Formula: C₂₂H₁₆O₂

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccc2c(cccc2)c1C=O

InChI:

InChI=1/C22H16O2/c23-14-21-20-11-4-2-7-17(20)12-13-22(21)24-15-18-9-5-8-16-6-1-3-10-19(16)18/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.035 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -6.96503	SlogP: 5.6509	Reactive groups: 1

Topological Properties
Globularity: 0.00221717	Sterimol/B1: 2.37493	Sterimol/B2: 2.37518	Sterimol/B3: 3.28619
Sterimol/B4: 6.65571	Sterimol/L: 17.1467

Surface and Volume Properties
Accessible surface: 555.044	Positive charged surface: 284.178	Negative charged surface: 248.724	Volume: 311.5
Hydrophobic surface: 502.933	Hydrophilic surface: 52.111

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.