MMsINC Database Search


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MMsINC code: MMs00693192

Type: Neutral
Formula: C₂₂H₂₄O₂

SMILES:

O=C1CCCC1C(CC(=O)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C22H24O2/c1-2-16-11-13-18(14-12-16)22(24)15-20(17-7-4-3-5-8-17)19-9-6-10-21(19)23/h3-5,7-8,11-14,19-20H,2,6,9-10,15H2,1H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0875 kcal/mol

Physical Properties
Molecular Weight: 320.432 g/mol	logS: -4.78691	SlogP: 4.97477	Reactive groups: 0

Topological Properties
Globularity: 0.0866409	Sterimol/B1: 3.12682	Sterimol/B2: 4.70506	Sterimol/B3: 5.48987
Sterimol/B4: 6.23716	Sterimol/L: 16.8696

Surface and Volume Properties
Accessible surface: 598.656	Positive charged surface: 378.041	Negative charged surface: 220.615	Volume: 337.875
Hydrophobic surface: 520.485	Hydrophilic surface: 78.171

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

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.