MMsINC Database Search


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MMsINC code: MMs02676239

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O=C1CCC2(C(CC(CC2)C(O)(C)C)=C1C)C

InChI:

InChI=1/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,17H,5-9H2,1-4H3/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2291 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -2.54789	SlogP: 3.2431	Reactive groups: 1

Topological Properties
Globularity: 0.151205	Sterimol/B1: 2.2051	Sterimol/B2: 3.33347	Sterimol/B3: 3.51475
Sterimol/B4: 7.22162	Sterimol/L: 12.5016

Surface and Volume Properties
Accessible surface: 445.915	Positive charged surface: 304.322	Negative charged surface: 141.593	Volume: 251.125
Hydrophobic surface: 321.743	Hydrophilic surface: 124.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.