MMsINC Database Search


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MMsINC code: MMs00003123

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C=O)C(C)(C)C

InChI:

InChI=1/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1086 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.4413	SlogP: 3.7997	Reactive groups: 1

Topological Properties
Globularity: 0.153652	Sterimol/B1: 3.59766	Sterimol/B2: 3.65059	Sterimol/B3: 4.10958
Sterimol/B4: 5.6404	Sterimol/L: 12.2033

Surface and Volume Properties
Accessible surface: 461.576	Positive charged surface: 305.208	Negative charged surface: 156.368	Volume: 254
Hydrophobic surface: 285.92	Hydrophilic surface: 175.656

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

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.