MMsINC Database Search


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MMsINC code: MMs03507508

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC(C)(C)C1CC2(CC1)C(CCC=C2C=O)C

InChI:

InChI=1/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3/t11-,12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3949 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.25522	SlogP: 3.099	Reactive groups: 1

Topological Properties
Globularity: 0.259597	Sterimol/B1: 2.35959	Sterimol/B2: 3.49301	Sterimol/B3: 5.33658
Sterimol/B4: 5.43099	Sterimol/L: 12.0685

Surface and Volume Properties
Accessible surface: 441.778	Positive charged surface: 321.748	Negative charged surface: 120.03	Volume: 254.75
Hydrophobic surface: 304.101	Hydrophilic surface: 137.677

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.