MMsINC Database Search


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MMsINC code: MMs00869688

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)=56.9011 kcal/mol

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

Topological Properties
Globularity: 0.0405646	Sterimol/B1: 2.41047	Sterimol/B2: 3.55792	Sterimol/B3: 4.21037
Sterimol/B4: 5.98604	Sterimol/L: 21.0992

Surface and Volume Properties
Accessible surface: 626.228	Positive charged surface: 452.118	Negative charged surface: 174.11	Volume: 348.875
Hydrophobic surface: 583.041	Hydrophilic surface: 43.187

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.