MMsINC Database Search


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MMsINC code: MMs02268521

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

O=C1C2C(Cc3c(cccc3)C2c2ccccc2)C(=O)C=C1

InChI:

InChI=1/C20H16O2/c21-17-10-11-18(22)20-16(17)12-14-8-4-5-9-15(14)19(20)13-6-2-1-3-7-13/h1-11,16,19-20H,12H2/t16-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.448 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -4.07656	SlogP: 3.31497	Reactive groups: 1

Topological Properties
Globularity: 0.205197	Sterimol/B1: 3.44585	Sterimol/B2: 3.73336	Sterimol/B3: 4.16069
Sterimol/B4: 7.16959	Sterimol/L: 12.2211

Surface and Volume Properties
Accessible surface: 483.797	Positive charged surface: 274.559	Negative charged surface: 209.238	Volume: 279.875
Hydrophobic surface: 425.6	Hydrophilic surface: 58.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.