MMsINC Database Search


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MMsINC code: MMs02295245

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

OC12CC(CCC1(CCC(=O)C2)C)C(C)=C

InChI:

InChI=1/C14H22O2/c1-10(2)11-4-6-13(3)7-5-12(15)9-14(13,16)8-11/h11,16H,1,4-9H2,2-3H3/t11-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2953 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -2.38951	SlogP: 2.853	Reactive groups: 0

Topological Properties
Globularity: 0.240061	Sterimol/B1: 3.65191	Sterimol/B2: 3.78392	Sterimol/B3: 4.08142
Sterimol/B4: 5.05791	Sterimol/L: 11.9588

Surface and Volume Properties
Accessible surface: 420.593	Positive charged surface: 275.035	Negative charged surface: 145.559	Volume: 234.125
Hydrophobic surface: 295.657	Hydrophilic surface: 124.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.