MMsINC Database Search


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MMsINC code: MMs02848759

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O(CC)C(=O)\C=C\c1cc(cc(c1)C(C)C)C(C)C

InChI:

InChI=1/C17H24O2/c1-6-19-17(18)8-7-14-9-15(12(2)3)11-16(10-14)13(4)5/h7-13H,6H2,1-5H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.225 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -5.60836	SlogP: 4.5097	Reactive groups: 0

Topological Properties
Globularity: 0.0678255	Sterimol/B1: 3.62414	Sterimol/B2: 3.62454	Sterimol/B3: 4.2322
Sterimol/B4: 6.3533	Sterimol/L: 15.8506

Surface and Volume Properties
Accessible surface: 566.779	Positive charged surface: 380.464	Negative charged surface: 186.315	Volume: 290.5
Hydrophobic surface: 419.271	Hydrophilic surface: 147.508

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.