MMsINC Database Search


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MMsINC code: MMs02660920

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O1CCC2(CC1(C)C)CC(=O)c1c2cccc1

InChI:

InChI=1/C15H18O2/c1-14(2)10-15(7-8-17-14)9-13(16)11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8516 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -2.85414	SlogP: 3.0998	Reactive groups: 0

Topological Properties
Globularity: 0.203048	Sterimol/B1: 2.55981	Sterimol/B2: 4.1385	Sterimol/B3: 4.88284
Sterimol/B4: 5.37349	Sterimol/L: 12.3851

Surface and Volume Properties
Accessible surface: 432.148	Positive charged surface: 277.146	Negative charged surface: 155.003	Volume: 235.5
Hydrophobic surface: 344.907	Hydrophilic surface: 87.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.