MMsINC Database Search


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MMsINC code: MMs02825724

Type: Neutral
Formula: C₁₇H₂₂O₂

SMILES:

O(C(=O)c1ccccc1)C\C=C(/CCC=C(C)C)\C

InChI:

InChI=1/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7007 kcal/mol

Physical Properties
Molecular Weight: 258.361 g/mol	logS: -4.7775	SlogP: 4.5361	Reactive groups: 0

Topological Properties
Globularity: 0.0303246	Sterimol/B1: 2.62136	Sterimol/B2: 2.89196	Sterimol/B3: 3.4198
Sterimol/B4: 7.54948	Sterimol/L: 17.1898

Surface and Volume Properties
Accessible surface: 567.653	Positive charged surface: 355.901	Negative charged surface: 211.752	Volume: 285.75
Hydrophobic surface: 499.808	Hydrophilic surface: 67.845

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.