MMsINC Database Search


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MMsINC code: MMs02254758

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

OC(=O)CC1(CCCC1c1ccccc1)C

InChI:

InChI=1/C14H18O2/c1-14(10-13(15)16)9-5-8-12(14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,16)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4923 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.77173	SlogP: 3.4351	Reactive groups: 0

Topological Properties
Globularity: 0.324381	Sterimol/B1: 2.26721	Sterimol/B2: 4.98515	Sterimol/B3: 5.24788
Sterimol/B4: 5.45235	Sterimol/L: 10.9168

Surface and Volume Properties
Accessible surface: 419.157	Positive charged surface: 272.507	Negative charged surface: 146.65	Volume: 225.625
Hydrophobic surface: 321.933	Hydrophilic surface: 97.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.