MMsINC Database Search


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MMsINC code: MMs02820115

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O=C1CC(=CC(=O)C1)CCCCCC

InChI:

InChI=1/C12H18O2/c1-2-3-4-5-6-10-7-11(13)9-12(14)8-10/h7H,2-6,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1134 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -3.57824	SlogP: 2.8152	Reactive groups: 1

Topological Properties
Globularity: 0.0726292	Sterimol/B1: 2.437	Sterimol/B2: 3.71837	Sterimol/B3: 4.02805
Sterimol/B4: 4.20258	Sterimol/L: 14.7835

Surface and Volume Properties
Accessible surface: 442.577	Positive charged surface: 300.646	Negative charged surface: 141.931	Volume: 210.875
Hydrophobic surface: 324.39	Hydrophilic surface: 118.187

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.