MMsINC Database Search


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MMsINC code: MMs00735725

Type: Neutral
Formula: C₂₂H₃₀O₂

SMILES:

O(CCCCCCOc1cc(C)c(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H30O2/c1-17-9-11-21(15-19(17)3)23-13-7-5-6-8-14-24-22-12-10-18(2)20(4)16-22/h9-12,15-16H,5-8,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6848 kcal/mol

Physical Properties
Molecular Weight: 326.48 g/mol	logS: -5.98274	SlogP: 5.93848	Reactive groups: 0

Topological Properties
Globularity: 0.00672595	Sterimol/B1: 2.37885	Sterimol/B2: 2.51205	Sterimol/B3: 2.86418
Sterimol/B4: 5.28831	Sterimol/L: 23.2258

Surface and Volume Properties
Accessible surface: 694.179	Positive charged surface: 465.976	Negative charged surface: 228.203	Volume: 360.25
Hydrophobic surface: 681.507	Hydrophilic surface: 12.672

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.