MMsINC Database Search


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MMsINC code: MMs02997225

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O=C1c2c(cccc2)C(CCC1(C)C)(C)C

InChI:

InChI=1/C15H20O/c1-14(2)9-10-15(3,4)13(16)11-7-5-6-8-12(11)14/h5-8H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.297 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.22	SlogP: 3.9669	Reactive groups: 0

Topological Properties
Globularity: 0.271176	Sterimol/B1: 2.51176	Sterimol/B2: 3.37725	Sterimol/B3: 4.16916
Sterimol/B4: 7.47599	Sterimol/L: 11.0271

Surface and Volume Properties
Accessible surface: 410.213	Positive charged surface: 262.536	Negative charged surface: 147.677	Volume: 232.375
Hydrophobic surface: 328.135	Hydrophilic surface: 82.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.