MMsINC Database Search


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MMsINC code: MMs00869689

Type: Neutral
Formula: C₂₂H₃₂O

SMILES:

O=C(C1CC(CC1)c1ccccc1)C1CCC(CC1)CCCC

InChI:

InChI=1/C22H32O/c1-2-3-7-17-10-12-19(13-11-17)22(23)21-15-14-20(16-21)18-8-5-4-6-9-18/h4-6,8-9,17,19-21H,2-3,7,10-16H2,1H3/t17-,19-,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9847 kcal/mol

Physical Properties
Molecular Weight: 312.497 g/mol	logS: -6.67875	SlogP: 6.136	Reactive groups: 0

Topological Properties
Globularity: 0.0455213	Sterimol/B1: 2.38525	Sterimol/B2: 3.92796	Sterimol/B3: 3.95905
Sterimol/B4: 6.06752	Sterimol/L: 20.7973

Surface and Volume Properties
Accessible surface: 624.498	Positive charged surface: 450.514	Negative charged surface: 173.983	Volume: 350
Hydrophobic surface: 580.691	Hydrophilic surface: 43.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.