MMsINC Database Search


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MMsINC code: MMs03207385

Type: Neutral
Formula: C₁₇H₂₆O

SMILES:

O=C(C)C\1CC\C(=C\CC\C(=C/C\C=C/1\C)\C)\C

InChI:

InChI=1/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h8-10,17H,5-7,11-12H2,1-4H3/b13-9+,14-8-,15-10-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.501 kcal/mol

Physical Properties
Molecular Weight: 246.394 g/mol	logS: -3.32648	SlogP: 4.9946	Reactive groups: 0

Topological Properties
Globularity: 0.346009	Sterimol/B1: 2.29324	Sterimol/B2: 3.52696	Sterimol/B3: 4.94362
Sterimol/B4: 8.80624	Sterimol/L: 10.6518

Surface and Volume Properties
Accessible surface: 476.233	Positive charged surface: 313.574	Negative charged surface: 162.659	Volume: 281
Hydrophobic surface: 417.016	Hydrophilic surface: 59.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.