MMsINC Database Search


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MMsINC code: MMs03925261

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

O=C1CCc2ccc(cc2)C(=O)CCc2ccc(C1)cc2

InChI:

InChI=1/C19H18O2/c20-18-11-7-15-5-9-17(10-6-15)19(21)12-8-14-1-3-16(13-18)4-2-14/h1-6,9-10H,7-8,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.353 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -3.83325	SlogP: 3.55981	Reactive groups: 0

Topological Properties
Globularity: 0.224475	Sterimol/B1: 2.37709	Sterimol/B2: 2.94782	Sterimol/B3: 4.61202
Sterimol/B4: 6.45813	Sterimol/L: 12.0367

Surface and Volume Properties
Accessible surface: 440.948	Positive charged surface: 278.384	Negative charged surface: 162.564	Volume: 276.125
Hydrophobic surface: 377.071	Hydrophilic surface: 63.877

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.