MMsINC Database Search


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MMsINC code: MMs02251963

Type: Neutral
Formula: C₁₇H₂₈O

SMILES:

O(CCC)c1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C17H28O/c1-7-12-18-15-10-8-14(9-11-15)17(5,6)13-16(2,3)4/h8-11H,7,12-13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.143 kcal/mol

Physical Properties
Molecular Weight: 248.41 g/mol	logS: -6.0447	SlogP: 5.1892	Reactive groups: 0

Topological Properties
Globularity: 0.0628604	Sterimol/B1: 3.28275	Sterimol/B2: 3.56952	Sterimol/B3: 3.58364
Sterimol/B4: 5.78482	Sterimol/L: 16.3137

Surface and Volume Properties
Accessible surface: 521.055	Positive charged surface: 353.7	Negative charged surface: 167.354	Volume: 283.25
Hydrophobic surface: 416.17	Hydrophilic surface: 104.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.