MMsINC Database Search


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MMsINC code: MMs02176855

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

O(C(=O)C)C1c2c(CCC1)c(ccc2C)C

InChI:

InChI=1/C14H18O2/c1-9-7-8-10(2)14-12(9)5-4-6-13(14)16-11(3)15/h7-8,13H,4-6H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7174 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.62267	SlogP: 3.33941	Reactive groups: 0

Topological Properties
Globularity: 0.0719073	Sterimol/B1: 2.67641	Sterimol/B2: 3.38644	Sterimol/B3: 4.87138
Sterimol/B4: 5.24858	Sterimol/L: 12.6326

Surface and Volume Properties
Accessible surface: 434.336	Positive charged surface: 277.093	Negative charged surface: 157.243	Volume: 226.75
Hydrophobic surface: 402.091	Hydrophilic surface: 32.245

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.